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Surinamite |
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Barbier J, Grew E S, Halenius E, Halenius U, Yates M G |
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American Mineralogist 87 (2002) 501-513 |
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The role of iron and cation order in the crystal chemistry of surinamite, |
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(Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic, |
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and optical spectroscopic study |
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_database_code_amcsd 0002765 |
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9.915 11.368 9.617 90 109.30 90 P2/n |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg1 .47690 .65771 .25890 .57 .00647 .00902 .00517 -.00087 .00189 .00020 |
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Fe1 .47690 .65771 .25890 .43 .00647 .00902 .00517 -.00087 .00189 .00020 |
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Fe2 .50136 .37756 .26862 .23 .00525 .00683 .00629 -.00034 .00209 -.00018 |
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Al2 .50136 .37756 .26862 .77 .00525 .00683 .00629 -.00034 .00209 -.00018 |
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Fe3 .50233 .11433 .25462 .12 .0055 .0071 .00549 .00005 .00173 .00019 |
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Al3 .50233 .11433 .25462 .88 .0055 .0071 .00549 .00005 .00173 .00019 |
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Mg4 .25 .25304 .25 .91 .0054 .0078 .0065 0 .0027 0 |
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Fe4 .25 .25304 .25 .09 .0054 .0078 .0065 0 .0027 0 |
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Mg5 .25 .96605 .25 .89 .0050 .0086 .0057 0 .0016 0 |
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Fe5 .25 .96605 .25 .11 .0050 .0086 .0057 0 .0016 0 |
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Fe6 .75 .51185 .25 .03 .0051 .0072 .0051 0 .0006 0 |
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Al6 .75 .51185 .25 .97 .0051 .0072 .0051 0 .0006 0 |
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Mg7 .75 .25557 .25 .72 .0053 .0067 .0081 0 .0031 0 |
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Fe7 .75 .25557 .25 .28 .0053 .0067 .0081 0 .0031 0 |
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Mg8 .75 .97415 .25 .88 .0050 .0079 .0059 0 .0016 0 |
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Fe8 .75 .97415 .25 .12 .0050 .0079 .0059 0 .0016 0 |
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Fe9 0 .5 .5 .06 .0057 .0074 .0042 .0001 .0007 -.0004 |
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Al9 0 .5 .5 .94 .0057 .0074 .0042 .0001 .0007 -.0004 |
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Be1 .3237 .75235 .45699 .97 .0034 .0064 .0044 .0002 .0005 .0007 |
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Si1 .3237 .75235 .45699 .03 .0034 .0064 .0044 .0002 .0005 .0007 |
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Si2 .07701 .88375 .44837 .00431 .00617 .00316 -.00002 .00093 .00009 |
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Al3 .30667 .50194 .43710 .03 .00460 .00664 .00332 -.00015 .00092 -.00018 |
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Si3 .30667 .50194 .43710 .97 .00460 .00664 .00332 -.00015 .00092 -.00018 |
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Si4 .56921 .87998 .44768 .00435 .00618 .00304 .00024 .00087 .00007 |
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Be5 .83025 .74469 .45266 .03 .0045 .0053 .00331 .00020 .00105 -.00005 |
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Al5 .83025 .74469 .45266 .97 .0045 .0053 .00331 .00020 .00105 -.00005 |
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O1 .11660 .99888 .37094 .0058 .0078 .0058 -.0001 .0023 .0008 |
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O2 .61422 .99433 .37211 .0061 .0071 .0060 .0000 .0024 -.0012 |
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O3 .87653 .11306 .37006 .0056 .0082 .0038 -.0002 .0010 -.0004 |
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O4 .37590 .11535 .37102 .0057 .0083 .0039 .0002 .0012 .0000 |
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O5 .90338 .86363 .38764 .0055 .0074 .0059 .0001 .0013 .0013 |
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O6 .39921 .85516 .38787 .0047 .0089 .0058 .0006 .0006 -.0011 |
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O7 .61033 .24682 .36261 .0056 .0096 .0045 .0007 .0013 .0000 |
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O8 .64468 .76550 .39776 .0059 .0081 .0071 .0003 .0029 .0000 |
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O9 .10797 .25107 .35475 .0062 |
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O10 .14979 .76909 .40325 .0070 |
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O11 .35862 .62618 .39168 .0070 |
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O12 .37004 .39300 .36835 .0067 .0085 .0062 -.0002 .0011 .0008 |
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O13 .88128 .61979 .37268 .0058 .0067 .0055 .0003 .0010 -.0005 |
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O14 .88404 .40002 .35400 .0060 .0069 .0049 .0002 .0013 .0003 |
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O15 .63220 .50604 .37974 .0069 .0106 .0040 .0003 .0018 .0002 |
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O16 .12766 .49863 .38238 .0056 .0092 .0056 -.0006 .0020 -.0005 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Makarochkinite |
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Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P, |
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Halenius U, Shearer C K |
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American Mineralogist 90 (2005) 1402-1412 |
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Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the |
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aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern |
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Urals), Russia |
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Sample: 400shch6 |
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_database_code_amcsd 0003889 |
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10.355 10.751 8.873 105.757 96.227 124.861 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 .5 .90 .00963 .0082 .0093 .0112 .0059 .0017 .0039 |
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Mg1 0 0 .5 .10 .00963 .0082 .0093 .0112 .0059 .0017 .0039 |
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Fe2 0 .5 0 .98 .00993 .0068 .0113 .0094 .0053 .0026 .0029 |
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Mg2 0 .5 0 .02 .00993 .0068 .0113 .0094 .0053 .0026 .0029 |
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Fe3 .32185 .85956 .17419 .97 .00987 .0074 .0120 .0099 .0062 .00283 .00416 |
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Mg3 .32185 .85956 .17419 .03 .00987 .0074 .0120 .0099 .0062 .00283 .00416 |
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Fe4 .76906 .82165 .14405 .94 .01011 .0080 .0106 .0122 .0060 .00316 .00498 |
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Mg4 .76906 .82165 .14405 .06 .01011 .0080 .0106 .0122 .0060 .00316 .00498 |
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Fe5 .09463 .94086 .06167 .91 .01050 .0082 .0125 .0105 .0068 .00323 .00386 |
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Mg5 .09463 .94086 .06167 .09 .01050 .0082 .0125 .0105 .0068 .00323 .00386 |
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Fe6 .59478 .94047 .06207 .99 .01006 .0084 .0110 .0113 .0060 .00309 .00573 |
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Mg6 .59478 .94047 .06207 .01 .01006 .0084 .0110 .0113 .0060 .00309 .00573 |
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Ti7 .99574 .73849 .26030 .59 .01012 .0079 .0106 .0106 .0060 .00235 .00291 |
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Fe7 .99574 .73849 .26030 .37 .01012 .0079 .0106 .0106 .0060 .00235 .00291 |
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Nb7 .99574 .73849 .26030 .04 .01012 .0079 .0106 .0106 .0060 .00235 .00291 |
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Ta7 .99574 .73849 .26030 .01 .01012 .0079 .0106 .0106 .0060 .00235 .00291 |
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Ca8 .21711 .63177 .39355 .79 .01407 .0133 .0134 .0120 .0078 .0034 .0056 |
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Na8 .21711 .63177 .39355 .16 .01407 .0133 .0134 .0120 .0078 .0034 .0056 |
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Mn8 .21711 .63177 .39355 .05 .01407 .0133 .0134 .0120 .0078 .0034 .0056 |
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Ca9 .65223 .60171 .37792 .90 .01519 .0133 .0126 .0138 .0024 .0068 .0033 |
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Na9 .65223 .60171 .37792 .05 .01519 .0133 .0126 .0138 .0024 .0068 .0033 |
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Mn9 .65223 .60171 .37792 .05 .01519 .0133 .0126 .0138 .0024 .0068 .0033 |
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Si1 .46973 .23651 .33263 .56 .0079 .0068 .0079 .0089 .0046 .0034 .0032 |
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Be1 .46973 .23651 .33263 .44 .0079 .0068 .0079 .0089 .0046 .0034 .0032 |
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Si2 .98320 .23624 .34353 .00745 .0065 .0085 .0077 .0050 .0024 .0033 |
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Si3 .78616 .34290 .24127 .39 .00713 .0059 .0074 .0080 .0044 .0022 .0027 |
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Al3 .78616 .34290 .24127 .54 .00713 .0059 .0074 .0080 .0044 .0022 .0027 |
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Fe3 .78616 .34290 .24127 .07 .00713 .0059 .0074 .0080 .0044 .0022 .0027 |
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Si4 .27293 .33670 .22690 .54 .0084 .0071 .0086 .0084 .0045 .0029 .0034 |
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Be4 .27293 .33670 .22690 .46 .0084 .0071 .0086 .0084 .0045 .0029 .0034 |
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Si5 .64411 .94272 .44502 .00663 .0052 .0070 .0067 .0038 .0015 .0022 |
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Si6 .35661 .55818 .05087 .00691 .0055 .0079 .0078 .0046 .0029 .0030 |
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O1 .3489 .0651 .1645 .0111 .0111 .0093 .0094 .0053 .0033 .0026 |
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O2 .8572 .0657 .1731 .0113 .0114 .0115 .0113 .0085 .0027 .0027 |
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O3 .5551 .9552 .2946 .0114 .0118 .0138 .0105 .0089 .0040 .0053 |
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O4 .0177 .9343 .2666 .0157 .0150 .0151 .0126 .0110 -.0019 -.0008 |
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O5 .2420 .8752 .3942 .0101 .0108 .0081 .0097 .0061 .0014 .0020 |
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O6 .7500 .8782 .3901 .0111 .0095 .0113 .0118 .0069 .0038 .0025 |
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O7 .4943 .1961 .4954 .0092 .0069 .0101 .0114 .0053 .0035 .0061 |
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O8 .9549 .7803 .4885 .0114 .0092 .0123 .0111 .0057 .0039 .0052 |
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O9 .8909 .3199 .3794 .0113 .0138 .0144 .0101 .0107 .0050 .0058 |
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O10 .3965 .3384 .3605 .0088 .0092 .0107 .0091 .0080 .0031 .0035 |
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O11 .6583 .1697 .0667 .0116 .0112 .0132 .0150 .0089 .0064 .0081 |
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O12 .1485 .1643 .0622 .0131 .0125 .0121 .0089 .0065 .0024 .0005 |
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O13 .5274 .7101 .0391 .0113 .0087 .0099 .0128 .0045 .0039 .0049 |
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O14 .0673 .7349 .0647 .0147 .0096 .0139 .0164 .0068 .0034 .0023 |
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O15 .2459 .6133 .1161 .0102 .0074 .0110 .0101 .0056 .0026 .0026 |
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O16 .7473 .6020 .1320 .0105 .0085 .0106 .0082 .0050 .0012 .0019 |
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O17 .3986 .4975 .1867 .0095 .0074 .0109 .0108 .0049 .0039 .0066 |
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O18 .9424 .5142 .2259 .0127 .0149 .0137 .0119 .0107 .0040 .0045 |
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O19 .1601 .3710 .3186 .0114 .0100 .0091 .0144 .0053 .0068 .0045 |
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O20 .6663 .3688 .3374 .0103 .0079 .0103 .0120 .0053 .0052 .0045 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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Makarochkinite |
| |
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P, |
|
Halenius U, Shearer C K |
|
American Mineralogist 90 (2005) 1402-1412 |
|
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the |
|
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern |
|
Urals), Russia |
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Sample: 3319 |
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_database_code_amcsd 0003890 |
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10.373 10.768 8.878 105.794 96.183 124.934 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 .5 .89 .00964 .0081 .0076 .0115 .0041 .0021 .0044 |
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Mg1 0 0 .5 .11 .00964 .0081 .0076 .0115 .0041 .0021 .0044 |
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Fe2 0 .5 0 .96 .00992 .0068 .0096 .0104 .0036 .00305 .0044 |
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Mg2 0 .5 0 .04 .00992 .0068 .0096 .0104 .0036 .00305 .0044 |
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Fe3 .32172 .85979 .17426 .96 .01006 .00794 .01033 .01047 .00471 .00325 .00494 |
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Fe3 .32172 .85979 .17426 .04 .01006 .00794 .01033 .01047 .00471 .00325 .00494 |
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Fe4 .76926 .82159 .14378 .92 .01004 .00797 .00939 .01267 .00487 .00349 .00583 |
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Mg4 .76926 .82159 .14378 .08 .01004 .00797 .00939 .01267 .00487 .00349 .00583 |
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Fe5 .09434 .94053 .06216 .95 .01021 .00810 .01058 .01051 .00509 .00302 .00452 |
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Mg5 .09434 .94053 .06216 .05 .01021 .00810 .01058 .01051 .00509 .00302 .00452 |
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Fe6 .59459 .94022 .06189 .98 .01007 .00847 .00907 .01225 .00450 .00333 .00642 |
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Mg6 .59459 .94022 .06189 .02 .01007 .00847 .00907 .01225 .00450 .00333 .00642 |
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Ti7 .99563 .73815 .26092 .54 .00995 .00793 .00875 .01090 .00444 .00247 .00344 |
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Fe7 .99563 .73815 .26092 .32 .00995 .00793 .00875 .01090 .00444 .00247 .00344 |
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Nb7 .99563 .73815 .26092 .07 .00995 .00793 .00875 .01090 .00444 .00247 .00344 |
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Al7 .99563 .73815 .26092 .05 .00995 .00793 .00875 .01090 .00444 .00247 .00344 |
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Sn7 .99563 .73815 .26092 .02 .00995 .00793 .00875 .01090 .00444 .00247 .00344 |
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Ca8 .21745 .63164 .39374 .89 .01473 .0145 .0129 .0142 .0069 .0037 .0070 |
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Na8 .21745 .63164 .39374 .11 .01473 .0145 .0129 .0142 .0069 .0037 .0070 |
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Ca9 .65186 .60110 .37816 .88 .01587 .0117 .0092 .0125 -.0005 .0065 .0031 |
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Na9 .65186 .60110 .37816 .08 .01587 .0117 .0092 .0125 -.0005 .0065 .0031 |
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Mn9 .65186 .60110 .37816 .04 .01587 .0117 .0092 .0125 -.0005 .0065 .0031 |
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Si1 .46915 .23656 .33224 .52 .0077 .0078 .0064 .0084 .0039 .0031 .0037 |
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Be1 .46915 .23656 .33224 .48 .0077 .0078 .0064 .0084 .0039 .0031 .0037 |
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Si2 .98342 .23624 .34327 .00798 .0072 .0072 .0088 .0040 .0024 .0039 |
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Si3 .78594 .34268 .24096 .52 .00763 .0063 .0069 .0088 .0034 .0022 .0042 |
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Al3 .78594 .34268 .24096 .43 .00763 .0063 .0069 .0088 .0034 .0022 .0042 |
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Fe3 .78594 .34268 .24096 .05 .00763 .0063 .0069 .0088 .0034 .0022 .0042 |
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Si4 .27314 .33656 .22716 .48 .0072 .0060 .0055 .0082 .0024 .0022 .0033 |
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Be4 .27314 .33656 .22716 .52 .0072 .0060 .0055 .0082 .0024 .0022 .0033 |
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Si5 .64385 .94276 .44551 .00712 .0060 .0059 .0078 .0028 .0015 .0032 |
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Si6 .35649 .55775 .05069 .00738 .0054 .0062 .0089 .0025 .0025 .0039 |
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O1 .3496 .0660 .1648 .0115 .0123 .0080 .0107 .0051 .0032 .0027 |
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O2 .8568 .0657 .1730 .0117 .0110 .0116 .0108 .0071 .0021 .0029 |
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O3 .5541 .9545 .2938 .0114 .0107 .0121 .0121 .0072 .0035 .0058 |
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O4 .0177 .9346 .2673 .0157 .0158 .0162 .0144 .0120 .0000 .0024 |
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O5 .2429 .8751 .3934 .0106 .0091 .0075 .0100 .0035 .0011 .0022 |
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O6 .7501 .8781 .3897 .0110 .0098 .0103 .0118 .0060 .0040 .0037 |
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O7 .4940 .1965 .4950 .0110 .0101 .0106 .0110 .0046 .0044 .0070 |
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O8 .9549 .7807 .4889 .0111 .0107 .0116 .0133 .0071 .0052 .0073 |
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O9 .8901 .3190 .3794 .0115 .0134 .0126 .0112 .0091 .0044 .0060 |
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O10 .3964 .3381 .3608 .0099 .0091 .0090 .0104 .0055 .0015 .0038 |
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O11 .6582 .1696 .0663 .0113 .0095 .0098 .0167 .0062 .0061 .0069 |
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O12 .1488 .1650 .0630 .0116 .0103 .0089 .0104 .0044 .0028 .0016 |
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O13 .5271 .7102 .0398 .0112 .0084 .0102 .0147 .0049 .0055 .0066 |
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O14 .0673 .7342 .0643 .0145 .0096 .0118 .0164 .0055 .0042 .0015 |
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O15 .2461 .6127 .1163 .0101 .0082 .0113 .0106 .0062 .0030 .0038 |
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O16 .7463 .6020 .1328 .0110 .0073 .0089 .0108 .0027 .0018 .0030 |
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O17 .3986 .4970 .1866 .0102 .0087 .0086 .0118 .0039 .0033 .0064 |
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O18 .9424 .5136 .2242 .0139 .0152 .0146 .0139 .0098 .0049 .0074 |
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O19 .1602 .3715 .3187 .0116 .0094 .0090 .0159 .0043 .0074 .0068 |
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O20 .6661 .3697 .3371 .0102 .0091 .0081 .0110 .0039 .0032 .0047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Hogtuvaite |
|
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P, |
|
Halenius U, Shearer C K |
|
American Mineralogist 90 (2005) 1402-1412 |
|
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the |
|
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern |
|
Urals), Russia |
|
Sample: N86 |
|
_database_code_amcsd 0003891 |
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10.322 10.729 8.8624 105.802 96.185 124.758 P-1 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 0 0 .5 .96 .0093 .0060 .0050 .0127 .0019 .0020 .0028 |
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Mg1 0 0 .5 .04 .0093 .0060 .0050 .0127 .0019 .0020 .0028 |
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Fe2 0 .5 0 .98 .0091 .0054 .0079 .0097 .0022 .0037 .0025 |
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Mg2 0 .5 0 .02 .0091 .0054 .0079 .0097 .0022 .0037 .0025 |
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Fe3 .32158 .86003 .17413 .0092 .0066 .0090 .0103 .0039 .0031 .0042 |
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Fe4 .77030 .82192 .14404 .97 .0093 .0073 .0071 .0124 .0036 .0031 .0046 |
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Mg4 .77030 .82192 .14404 .03 .0093 .0073 .0071 .0124 .0036 .0031 .0046 |
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Fe5 .09624 .94393 .06329 .94 .00963 .0056 .0103 .0123 .0032 .0050 .0074 |
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Mg5 .09624 .94393 .06329 .06 .00963 .0056 .0103 .0123 .0032 .0050 .0074 |
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Fe6 .59480 .94021 .06198 .00915 .0062 .0062 .0122 .0019 .0034 .0050 |
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Ti7 .99496 .73673 .26250 .24 .00937 .0074 .0078 .0107 .0038 .0031 .0032 |
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Fe7 .99496 .73673 .26250 .70 .00937 .0074 .0078 .0107 .0038 .0031 .0032 |
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Al7 .99496 .73673 .26250 .03 .00937 .0074 .0078 .0107 .0038 .0031 .0032 |
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Sn7 .99496 .73673 .26250 .03 .00937 .0074 .0078 .0107 .0038 .0031 .0032 |
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Ca8 .21814 .63211 .39465 .73 .0125 .0123 .0097 .0124 .0050 .0036 .0052 |
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Na8 .21814 .63211 .39465 .27 .0125 .0123 .0097 .0124 .0050 .0036 .0052 |
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Ca9 .65129 .60064 .37812 .98 .0152 .0108 .0085 .0117 -.0013 .0060 .0028 |
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Na9 .65129 .60064 .37812 .02 .0152 .0108 .0085 .0117 -.0013 .0060 .0028 |
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Si1 .4691 .2375 .3324 .50 .0065 .0060 .0051 .0074 .0026 .0026 .0034 |
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Be1 .4691 .2375 .3324 .50 .0065 .0060 .0051 .0074 .0026 .0026 .0034 |
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Si2 .9826 .2356 .3424 .90 .0054 .0046 .0050 .0069 .0025 .0029 .0036 |
|
Be2 .9826 .2356 .3424 .05 .0054 .0046 .0050 .0069 .0025 .0029 .0036 |
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Al2 .9826 .2356 .3424 .05 .0054 .0046 .0050 .0069 .0025 .0029 .0036 |
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Si3 .7860 .3426 .2417 .67 .0056 .0032 .0031 .0082 .0010 .0019 .0021 |
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Al3 .7860 .3426 .2417 .30 .0056 .0032 .0031 .0082 .0010 .0019 .0021 |
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Fe3 .7860 .3426 .2417 .03 .0056 .0032 .0031 .0082 .0010 .0019 .0021 |
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Si4 .2728 .3363 .2265 .49 .0064 .0061 .0055 .0085 .0033 .0047 .0039 |
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Be4 .2728 .3363 .2265 .51 .0064 .0061 .0055 .0085 .0033 .0047 .0039 |
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Si5 .64348 .94276 .44604 .0058 .0052 .0048 .0060 .0024 .0018 .0025 |
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Si6 .35714 .55803 .05037 .0059 .0042 .0035 .0085 .0013 .0038 .0029 |
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O1 .3507 .0659 .1652 .0101 .012 .008 .005 .003 .0019 .0019 |
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O2 .8556 .0639 .1731 .0105 .010 .008 .007 .005 .0004 .0010 |
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O3 .5543 .9540 .2947 .0102 .011 .009 .008 .005 .0021 .0044 |
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O4 .0159 .9350 .2697 .0125 .014 .012 .011 .010 .0025 .0025 |
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O5 .2428 .8751 .3929 .0081 .009 .005 .006 .003 -.0003 .0019 |
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O6 .7508 .8792 .3898 .0085 .007 .007 .014 .004 .0049 .0054 |
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O7 .4940 .1969 .4955 .0082 .006 .008 .0076 .0021 .0036 .0039 |
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O8 .9539 .7803 .4896 .0091 .012 .008 .011 .006 .0060 .0082 |
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O9 .8894 .3180 .3798 .0105 .013 .012 .011 .008 .0081 .0077 |
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O10 .3956 .3377 .3609 .0090 .012 .012 .011 .009 .0078 .0090 |
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O11 .6567 .1694 .0659 .0116 .009 .010 .017 .005 .009 .0066 |
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O12 .1489 .1651 .0607 .0105 .010 .010 .011 .006 .0037 .0026 |
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O13 .5283 .7108 .0407 .0083 .006 .008 .011 .0032 .0050 .0061 |
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O14 .0673 .7330 .0632 .0125 .007 .012 .012 .004 .0041 .0024 |
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O15 .2442 .6124 .1137 .0110 .010 .012 .012 .007 .0039 .0067 |
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O16 .7443 .6010 .1322 .0090 .006 .008 .011 .003 .0043 .0051 |
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O17 .3984 .4976 .1872 .0090 .005 .012 .012 .0053 .0044 .0090 |
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O18 .9423 .5129 .2229 .0128 .008 .011 .015 .006 -.0007 .0030 |
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O19 .1578 .3693 .3167 .0096 .012 .005 .015 .006 .0085 .0049 |
|
O20 .6661 .3698 .3365 .0101 .005 .006 .013 .0014 .0026 .0031 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S |
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American Mineralogist 92 (2007) 27-33 |
|
Structural refinement and crystal chemistry of Mn-doped spinel: A case for |
|
tetrahedrally coordinated Mn3+ in an oxygen-based structure |
|
Sample: MgMn01 |
|
_database_code_amcsd 0004260 |
|
8.0883 8.0883 8.0883 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgT .125 .125 .125 .760 .0039 .0039 .0039 0 0 0 |
|
AlT .125 .125 .125 .234 .0039 .0039 .0039 0 0 0 |
|
Mn2+T .125 .125 .125 .003 .0039 .0039 .0039 0 0 0 |
|
Mn3+T .125 .125 .125 .003 .0039 .0039 .0039 0 0 0 |
|
AlM .5 .5 .5 .879 .0041 .0041 .0041 0 0 0 |
|
MgM .5 .5 .5 .117 .0041 .0041 .0041 0 0 0 |
|
Mn2+M .5 .5 .5 .0015 .0041 .0041 .0041 0 0 0 |
|
Mn3+M .5 .5 .5 .003 .0041 .0041 .0041 0 0 0 |
|
O .26213 .26213 .26213 .0072 .0072 .0072 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S |
|
American Mineralogist 92 (2007) 27-33 |
|
Structural refinement and crystal chemistry of Mn-doped spinel: A case for |
|
tetrahedrally coordinated Mn3+ in an oxygen-based structure |
|
Sample: MgMn05 |
|
_database_code_amcsd 0004261 |
|
8.0965 8.0965 8.0965 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgT .125 .125 .125 .757 .0042 .0042 .0042 0 0 0 |
|
AlT .125 .125 .125 .228 .0042 .0042 .0042 0 0 0 |
|
Mn2+T .125 .125 .125 .013 .0042 .0042 .0042 0 0 0 |
|
Mn3+T .125 .125 .125 .003 .0042 .0042 .0042 0 0 0 |
|
AlM .5 .5 .5 .872 .0040 .0040 .0040 0 0 0 |
|
MgM .5 .5 .5 .1045 .0040 .0040 .0040 0 0 0 |
|
Mn2+M .5 .5 .5 .011 .0040 .0040 .0040 0 0 0 |
|
Mn3+M .5 .5 .5 .0125 .0040 .0040 .0040 0 0 0 |
|
O .26212 .26212 .26212 .0081 .0081 .0081 0 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S |
|
American Mineralogist 92 (2007) 27-33 |
|
Structural refinement and crystal chemistry of Mn-doped spinel: A case for |
|
tetrahedrally coordinated Mn3+ in an oxygen-based structure |
|
Sample: MgMn10 |
|
_database_code_amcsd 0004262 |
|
8.1321 8.1321 8.1321 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgT .125 .125 .125 .749 .0055 .0055 .0055 0 0 0 |
|
AlT .125 .125 .125 .134 .0055 .0055 .0055 0 0 0 |
|
Mn2+T .125 .125 .125 .027 .0055 .0055 .0055 0 0 0 |
|
Mn3+T .125 .125 .125 .089 .0055 .0055 .0055 0 0 0 |
|
AlM .5 .5 .5 .837 .0053 .0053 .0053 0 0 0 |
|
MgM .5 .5 .5 .069 .0053 .0053 .0053 0 0 0 |
|
Mn2+M .5 .5 .5 .0425 .0053 .0053 .0053 0 0 0 |
|
Mn3+M .5 .5 .5 .0515 .0053 .0053 .0053 0 0 0 |
|
O .26232 .26232 .26232 .0108 .0108 .0108 0 0 0 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S |
|
American Mineralogist 92 (2007) 27-33 |
|
Structural refinement and crystal chemistry of Mn-doped spinel: A case for |
|
tetrahedrally coordinated Mn3+ in an oxygen-based structure |
|
Sample: MgMn20 |
|
_database_code_amcsd 0004263 |
|
8.1413 8.1413 8.1413 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
MgT .125 .125 .125 .758 .0059 .0059 .0059 0 0 0 |
|
AlT .125 .125 .125 .104 .0059 .0059 .0059 0 0 0 |
|
Mn2+T .125 .125 .125 .013 .0059 .0059 .0059 0 0 0 |
|
Mn3+T .125 .125 .125 .126 .0059 .0059 .0059 0 0 0 |
|
AlM .5 .5 .5 .823 .0053 .0053 .0053 0 0 0 |
|
MgM .5 .5 .5 .0705 .0053 .0053 .0053 0 0 0 |
|
Mn2+M .5 .5 .5 .044 .0053 .0053 .0053 0 0 0 |
|
Mn3+M .5 .5 .5 .062 .0053 .0053 .0053 0 0 0 |
|
O .26231 .26231 .26231 .0107 .0107 .0107 0 0 0 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Welshite |
|
Grew E S, Barbier J, Britten J, Halenius U, Shearer C K |
|
American Mineralogist 92 (2007) 80-90 |
|
The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite- |
|
sapphirine-surinamite group mineral |
|
_database_code_amcsd 0004268 |
|
10.394 10.777 8.896 105.953 96.294 124.948 P1 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaM8A -.18235 -.60723 -.40103 .01295 .0116 .0153 .0133 .0092 .0029 .0061 |
|
MgM7A -.9834 -.7343 -.2664 .0090 .0097 .0094 .0079 .0058 .0043 .0037 |
|
SbM7 .00111 .73408 .26722 .00660 .00631 .00714 .00669 .00446 .00241 .00267 |
|
MgM1 .00014 .00010 .50002 .87 .0077 .0083 .0082 .0058 .0054 .0014 .0017 |
|
MnM1 .00014 .00010 .50002 .13 .0077 .0083 .0082 .0058 .0054 .0014 .0017 |
|
MgM2 .01798 .50023 .99824 .92 .0073 .0077 .0054 .0059 .0038 .0016 .0006 |
|
MnM2 .01798 .50023 .99824 .08 .0073 .0077 .0054 .0059 .0038 .0016 .0006 |
|
MgM3 .3239 .8482 .1761 .95 .0078 .0074 .0085 .0080 .0047 .0034 .0048 |
|
MnM3 .3239 .8482 .1761 .05 .0078 .0074 .0085 .0080 .0047 .0034 .0048 |
|
MgM4 .7795 .8236 .1511 .94 .0082 .0095 .0091 .0083 .0065 .0037 .0047 |
|
MnM4 .7795 .8236 .1511 .06 .0082 .0095 .0091 .0083 .0065 .0037 .0047 |
|
MgM5 .10217 .93896 .0591 .66 .0080 .0068 .0089 .0103 .0048 .0037 .0064 |
|
MnM5 .10217 .93896 .0591 .34 .0080 .0068 .0089 .0103 .0048 .0037 .0064 |
|
MgM6 .60094 .93429 .06176 .64 .0085 .0076 .0112 .0097 .0064 .0041 .0067 |
|
MnM6 .60094 .93429 .06176 .36 .0085 .0076 .0112 .0097 .0064 .0041 .0067 |
|
CaM8 .21764 .61485 .39909 .89 .01173 .0128 .0112 .0114 .0081 .0019 .0046 |
|
MnM8 .21764 .61485 .39909 .11 .01173 .0128 .0112 .0114 .0081 .0019 .0046 |
|
CaM9 .65965 .60580 .38813 .97 .01094 .0090 .0106 .0099 .0043 .0039 .0044 |
|
MnM9 .65965 .60580 .38813 .03 .01094 .0090 .0106 .0099 .0043 .0039 .0044 |
|
SbM3A -.30241 -.85907 -.16766 .00697 .00568 .00645 .00894 .00378 .00267 .00341 |
|
SbM4A -.77663 -.83350 -.14338 .00631 .00595 .00769 .00564 .00450 .00204 .00265 |
|
MgM5A -.0876 -.9431 -.0495 .91 .0073 .0051 .0077 .0076 .0040 .0012 .0021 |
|
MnM5A -.0876 -.9431 -.0495 .09 .0073 .0051 .0077 .0076 .0040 .0012 .0021 |
|
MgM6A -.5963 -.9576 -.0515 .98 .0078 .0078 .0087 .0088 .0062 .0034 .0033 |
|
MnM6A -.5963 -.9576 -.0515 .02 .0078 .0078 .0087 .0088 .0062 .0034 .0033 |
|
CaM9A -.65242 -.59444 -.39025 .92 .01082 .0095 .0096 .0125 .0053 .0045 .0050 |
|
MnM9A -.65242 -.59444 -.39025 .08 .01082 .0095 .0096 .0125 .0053 .0045 .0050 |
|
SiT1 .48339 .23642 .33405 .0069 .0064 .0062 .0057 .0035 .0002 .0015 |
|
BeT4 .2828 .3376 .2293 .0096 .010 .014 .009 .008 .006 .007 |
|
AlT6A -.35486 -.56862 -.05331 .56 .00665 .0056 .0061 .0066 .0035 .0013 .0015 |
|
FeT6A -.35486 -.56862 -.05331 .44 .00665 .0056 .0061 .0066 .0035 .0013 .0015 |
|
SiT2 .99016 .23313 .34155 .99 .0069 .0068 .0067 .0060 .0040 .0015 .0020 |
|
AsT2 .99016 .23313 .34155 .01 .0069 .0068 .0067 .0060 .0040 .0015 .0020 |
|
BeT3 .7950 .3404 .2365 .52 .0069 .0059 .0090 .0049 .0043 .0020 .0026 |
|
AlT3 .7950 .3404 .2365 .48 .0069 .0059 .0090 .0049 .0043 .0020 .0026 |
|
FeT5 .36557 .05528 .56726 .52 .00721 .0075 .0074 .0059 .0048 .0011 .0020 |
|
AlT5 .36557 .05528 .56726 .48 .00721 .0075 .0074 .0059 .0048 .0011 .0020 |
|
SiT6 .37304 .55842 .06359 .87 .0071 .0058 .0068 .0076 .0039 .0018 .0020 |
|
AsT6 .37304 .55842 .06359 .13 .0071 .0058 .0068 .0076 .0039 .0018 .0020 |
|
BeT1A -.4676 -.2339 -.3343 .0094 .009 .007 .008 .005 .000 -.001 |
|
BeT2A -.9712 -.2348 -.3445 .81 .0081 .0090 .0077 .0082 .0056 .0022 .0035 |
|
AlT2A -.9712 -.2348 -.3445 .19 .0081 .0090 .0077 .0082 .0056 .0022 .0035 |
|
SiT3A -.77682 -.34095 -.23952 .97 .0065 .0054 .0059 .0062 .0027 .0020 .0022 |
|
AsT3A -.77682 -.34095 -.23952 .03 .0065 .0054 .0059 .0062 .0027 .0020 .0022 |
|
SiT4A -.26661 -.33449 -.23107 .0066 .0063 .0066 .0052 .0039 .0008 .0013 |
|
SiT5A -.35996 -.06611 -.55804 .90 .0065 .0062 .0067 .0051 .0037 .0019 .0015 |
|
AsT5A -.35996 -.06611 -.55804 .10 .0065 .0062 .0067 .0051 .0037 .0019 .0015 |
|
O1 .3618 .0612 .1699 .0091 .011 .008 .0057 .0054 .0016 .0013 |
|
O2 .8612 .0605 .1731 .0095 .0110 .0065 .010 .0055 .0026 .0030 |
|
O3 .4636 .0339 .7300 .0102 .0066 .015 .0083 .0070 .0022 .0044 |
|
O4 .0301 .9339 .2757 .0101 .0089 .0096 .0119 .0061 .0017 .0047 |
|
O5 .2407 .8526 .3857 .0113 .0078 .014 .013 .0068 .0024 .0087 |
|
O6 .2580 .1417 .6367 .0100 .0082 .0109 .0082 .0045 .0034 .0041 |
|
O7 .5172 .2062 .4980 .0097 .0092 .0106 .0083 .0056 .0020 .0048 |
|
O8 .0439 .2141 .5085 .0081 .0111 .0097 .0058 .0079 .0026 .0030 |
|
O9 .9049 .3221 .3745 .0116 .0128 .0153 .0114 .0104 .0050 .0070 |
|
O10 .4069 .3331 .3630 .0092 .0079 .0091 .0097 .0048 .0027 .0043 |
|
O11 .6581 .1668 .0517 .0086 .0093 .0096 .0076 .0064 .0026 .0032 |
|
O12 .1638 .1696 .0586 .0087 .011 .0067 .007 .0054 .0035 .0013 |
|
O13 .5365 .7056 .0402 .0103 .0063 .013 .0110 .0050 .0040 .0061 |
|
O14 .0667 .7249 .0682 .0093 .0090 .0111 .0075 .0064 .0024 .0034 |
|
O15 .2569 .6081 .1191 .0091 .0067 .0081 .0114 .0047 .0024 .0028 |
|
O16 .2671 .3859 .8788 .0073 .0119 .0061 .0069 .0069 .0043 .0028 |
|
O17 .4164 .5003 .1979 .0101 .0068 .0070 .0134 .0021 .0033 .0057 |
|
O18 .9533 .5177 .2203 .0101 .013 .010 .0097 .0076 .0053 .0041 |
|
O19 .1691 .3623 .3216 .0089 .0088 .0083 .0080 .0051 .0039 .0014 |
|
O20 .6726 .3664 .3304 .0102 .0063 .0084 .0115 .0030 .0029 .0030 |
|
O1A -.3417 -.0605 -.1673 .0076 .012 .0056 .0062 .0068 .0026 .0011 |
|
O2A -.8352 -.0506 -.1703 .0075 .0093 .0074 .0045 .0061 -.0014 .0002 |
|
O3A -.4387 -.0444 -.7067 .0098 .0084 .0083 .0088 .0038 .0011 .0030 |
|
O4A -.0053 -.9366 -.2632 .0069 .0060 .0063 .0054 .0035 .0010 .0002 |
|
O5A -.2484 -.8808 -.3866 .0076 .0060 .0061 .0045 .0012 .0022 .0006 |
|
O6A -.2471 -.1215 -.6078 .0098 .0098 .0113 .0082 .0071 .0023 .0029 |
|
O7A -.4966 -.2005 -.4982 .0096 .0113 .0092 .0074 .0057 .0031 .0043 |
|
O8A -.0347 -.2186 -.5181 .0079 .0086 .0107 .0097 .0065 .0068 .0082 |
|
O9A -.8815 -.3205 -.3687 .0089 .0119 .0101 .0085 .0091 .0026 .0034 |
|
O10A -.3884 -.3307 -.3585 .0089 .0105 .0093 .0069 .0069 .0009 .0024 |
|
O11A -.6539 -.1761 -.0614 .0080 .0053 .0080 .0061 .0027 .0016 .0010 |
|
O12A -.1480 -.1676 -.0594 .0084 .0088 .0086 .0051 .0053 .0014 .0007 |
|
O13A -.5462 -.7333 -.0370 .0101 .010 .009 .011 .0056 .0037 .0052 |
|
O14A -.0660 -.7377 -.0643 .0085 .0074 .0088 .0093 .0052 .0025 .0036 |
|
O15A -.2401 -.6382 -.1385 .0100 .0092 .0066 .012 .0036 .0043 .0039 |
|
O16A -.2402 -.3891 -.8514 .0092 .0060 .011 .0087 .0058 -.0002 .0021 |
|
O17A -.3965 -.4984 -.1994 .0102 .0096 .0105 .0084 .0051 .0036 .0041 |
|
O18A -.9233 -.5077 -.2175 .0077 .0068 .0075 .0070 .0031 .0033 .0039 |
|
O19A -.1537 -.3627 -.3220 .0110 .0082 .0099 .0138 .0057 .0039 .0036 |
|
O20A -.6617 -.3690 -.3310 .0075 .0082 .0055 .0075 .0039 .0033 .0018 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: Mgt100 |
|
_database_code_amcsd 0004815 |
|
8.3967 8.3967 8.3967 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0056 .0056 .0056 0 0 0 |
|
FeM .5 .5 .5 .0071 .0071 .0071 .00072 .00072 .00072 |
|
O .25476 .25476 .25476 .0072 .0072 .0072 -.0005 -.0005 -.0005 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi10C |
|
_database_code_amcsd 0004816 |
|
8.4067 8.4067 8.4067 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .00506 .00506 .00506 0 0 0 |
|
FeM .5 .5 .5 .952 .00663 .00663 .00663 .00100 .00100 .00100 |
|
TiM .5 .5 .5 .048 .00663 .00663 .00663 .00100 .00100 .00100 |
|
O .25496 .25496 .25496 .0069 .0069 .0069 -.0008 -.0008 -.0008 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi50B |
|
_database_code_amcsd 0004817 |
|
8.4095 8.4095 8.4095 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0059 .0059 .0059 0 0 0 |
|
FeM .5 .5 .5 .951 .00735 .00735 .00735 .00092 .00092 .00092 |
|
TiM .5 .5 .5 .049 .00735 .00735 .00735 .00092 .00092 .00092 |
|
O .25502 .25502 .25502 .0078 .0078 .0078 -.0007 -.0007 -.0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi10Ai |
|
_database_code_amcsd 0004818 |
|
8.4145 8.4145 8.4145 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0038 .0038 .0038 0 0 0 |
|
FeM .5 .5 .5 .907 .00534 .00534 .00534 .00103 .00103 .00103 |
|
TiM .5 .5 .5 .093 .00534 .00534 .00534 .00103 .00103 .00103 |
|
O .25502 .25502 .25502 .0057 .0057 .0057 -.0006 -.0006 -.0006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi10Ao |
|
_database_code_amcsd 0004819 |
|
8.4250 8.4250 8.4250 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0092 .0092 .0092 0 0 0 |
|
FeM .5 .5 .5 .879 .0107 .0107 .0107 .00092 .00092 .00092 |
|
TiM .5 .5 .5 .121 .0107 .0107 .0107 .00092 .00092 .00092 |
|
O .25535 .25535 .25535 .0115 .0115 .0115 -.0007 -.0007 -.0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi20A |
|
_database_code_amcsd 0004820 |
|
8.4348 8.4348 8.4348 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0045 .0045 .0045 0 0 0 |
|
FeM .5 .5 .5 .823 .0050 .0050 .0050 .00068 .00068 .00068 |
|
TiM .5 .5 .5 .177 .0050 .0050 .0050 .00068 .00068 .00068 |
|
O .25596 .25596 .25596 .0073 .0073 .0073 -.0006 -.0006 -.0006 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnetite |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi30A |
|
_database_code_amcsd 0004821 |
|
8.4569 8.4569 8.4569 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0059 .0059 .0059 0 0 0 |
|
FeM .5 .5 .5 .769 .00591 .00591 .00591 .00043 .00043 .00043 |
|
TiM .5 .5 .5 .231 .00591 .00591 .00591 .00043 .00043 .00043 |
|
O .25660 .25660 .25660 .0087 .0087 .0087 -.0004 -.0004 -.0004 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi50Bd |
|
_database_code_amcsd 0004822 |
|
8.4716 8.4716 8.4716 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0076 .0076 .0076 0 0 0 |
|
FeM .5 .5 .5 .6935 .0067 .0067 .0067 -.00003 -.00003 -.00003 |
|
TiM .5 .5 .5 .2925 .0067 .0067 .0067 -.00003 -.00003 -.00003 |
|
AlM .5 .5 .5 .014 .0067 .0067 .0067 -.00003 -.00003 -.00003 |
|
O .25797 .25797 .25797 .0109 .0109 .0109 -.0007 -.0007 -.0007 |
|
|
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi50C |
|
_database_code_amcsd 0004823 |
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8.4875 8.4875 8.4875 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0098 .0098 .0098 0 0 0 |
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FeM .5 .5 .5 .678 .0088 .0088 .0088 -.00011 -.00011 -.00011 |
|
TiM .5 .5 .5 .322 .0088 .0088 .0088 -.00011 -.00011 -.00011 |
|
O .25827 .25827 .25827 .0128 .0128 .0128 -.0006 -.0006 -.0006 |
|
|
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi40A |
|
_database_code_amcsd 0004824 |
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8.4972 8.4972 8.4972 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0093 .0093 .0093 0 0 0 |
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FeM .5 .5 .5 .6435 .0077 .0077 .0077 -.00020 -.00020 -.00020 |
|
TiM .5 .5 .5 .3565 .0077 .0077 .0077 -.00020 -.00020 -.00020 |
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O .25855 .25855 .25855 .0128 .0128 .0128 -.0011 -.0011 -.0011 |
|
|
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi60A |
|
_database_code_amcsd 0004825 |
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8.4975 8.4975 8.4975 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0073 .0073 .0073 0 0 0 |
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FeM .5 .5 .5 .655 .0058 .0058 .0058 -.00027 -.00027 -.00027 |
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TiM .5 .5 .5 .345 .0058 .0058 .0058 -.00027 -.00027 -.00027 |
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O .25917 .25917 .25917 .0108 .0108 .0108 -.0019 -.0019 -.0019 |
|
|
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi70A |
|
_database_code_amcsd 0004826 |
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8.5052 8.5052 8.5052 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0130 .0130 .0130 0 0 0 |
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FeM .5 .5 .5 .624 .0115 .0115 .0115 -.00049 -.00049 -.00049 |
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TiM .5 .5 .5 .376 .0115 .0115 .0115 -.00049 -.00049 -.00049 |
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O .25947 .25947 .25947 .0165 .0165 .0165 -.0011 -.0011 -.0011 |
|
|
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi80Ac |
|
_database_code_amcsd 0004827 |
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8.5059 8.5059 8.5059 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0075 .0075 .0075 0 0 0 |
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FeM .5 .5 .5 .6235 .0057 .0057 .0057 -.00025 -.00025 -.00025 |
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TiM .5 .5 .5 .3755 .0057 .0057 .0057 -.00025 -.00025 -.00025 |
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O .25924 .25924 .25924 .0111 .0111 .0111 -.0016 -.0016 -.0016 |
|
|
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View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTi80Af |
|
_database_code_amcsd 0004828 |
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8.5079 8.5079 8.5079 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0075 .0075 .0075 0 0 0 |
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FeM .5 .5 .5 .622 .0057 .0057 .0057 -.00022 -.00022 -.00022 |
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TiM .5 .5 .5 .378 .0057 .0057 .0057 -.00022 -.00022 -.00022 |
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O .25912 .25912 .25912 .0113 .0113 .0113 -.0019 -.0019 -.0019 |
|
|
| Download AMC data (View Text File)
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| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTib3 |
|
_database_code_amcsd 0004829 |
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8.5139 8.5139 8.5139 90 90 90 *Fd3m |
|
.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0075 .0075 .0075 0 0 0 |
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FeM .5 .5 .5 .6 .0054 .0054 .0054 -.00051 -.00051 -.00051 |
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TiM .5 .5 .5 .4 .0054 .0054 .0054 -.00051 -.00051 -.00051 |
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O .25980 .25980 .25980 .0113 .0113 .0113 -.0024 -.0024 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTib2 |
|
_database_code_amcsd 0004830 |
|
8.5220 8.5220 8.5220 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0073 .0073 .0073 0 0 0 |
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FeM .5 .5 .5 .5775 .0049 .0049 .0049 -.00058 -.00058 -.00058 |
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TiM .5 .5 .5 .4225 .0049 .0049 .0049 -.00058 -.00058 -.00058 |
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O .26025 .26025 .26025 .0110 .0110 .0110 -.0029 -.0029 -.0029 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTib4 |
|
_database_code_amcsd 0004831 |
|
8.5274 8.5274 8.5274 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0117 .0117 .0117 0 0 0 |
|
FeM .5 .5 .5 .546 .0092 .0092 .0092 -.00068 -.00068 -.00068 |
|
TiM .5 .5 .5 .454 .0092 .0092 .0092 -.00068 -.00068 -.00068 |
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O .26065 .26065 .26065 .0156 .0156 .0156 -.0034 -.0034 -.0034 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTib1c |
|
_database_code_amcsd 0004832 |
|
8.5307 8.5307 8.5307 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0077 .0077 .0077 0 0 0 |
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FeM .5 .5 .5 .535 .0051 .0051 .0051 -.00068 -.00068 -.00068 |
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TiM .5 .5 .5 .465 .0051 .0051 .0051 -.00068 -.00068 -.00068 |
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O .26077 .26077 .26077 .0119 .0119 .0119 -.0038 -.0038 -.0038 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
|
Bosi F, Halenius U, Skogby H |
|
American Mineralogist 94 (2009) 181-189 |
|
Crystal chemistry of the magnetite-ulvospinel series |
|
Locality: synthetic |
|
Note: FeTib1b |
|
_database_code_amcsd 0004833 |
|
8.5322 8.5322 8.5322 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
FeT .125 .125 .125 .0104 .0104 .0104 0 0 0 |
|
FeM .5 .5 .5 .5275 .0076 .0076 .0076 -.00071 -.00071 -.00071 |
|
TiM .5 .5 .5 .4725 .0076 .0076 .0076 -.00071 -.00071 -.00071 |
|
O .26074 .26074 .26074 .0143 .0143 .0143 -.0035 -.0035 -.0035 |
|
|
| Download AMC data (View Text File)
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| |
|
Pargasite |
|
Halenius U, Bosi F |
| |
American Mineralogist 97 (2012) 1635-1640 |
|
Cation ordering in Pb2+-bearing, Mn3+-rich pargasite from Langban, Sweden |
|
Locality: Langban, Sweden |
|
_database_code_amcsd 0019530 |
|
9.9448 18.0171 5.2829 90 105.445 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
NaA2 0 .47416 0 .90 .0639 .0289 .048 .124 0 .038 0 |
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Pb2+A2 0 .47416 0 .067 .0639 .0289 .048 .124 0 .038 0 |
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KA2 0 .47416 0 .03 .0639 .0289 .048 .124 0 .038 0 |
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MgM1 0 .08888 .5 .91 .0062 .0075 .0063 .0053 0 .0023 0 |
|
Mn3+M1 0 .08888 .5 .055 .0062 .0075 .0063 .0053 0 .0023 0 |
|
Fe3+M1 0 .08888 .5 .025 .0062 .0075 .0063 .0053 0 .0023 0 |
|
AlM1 0 .08888 .5 .01 .0062 .0075 .0063 .0053 0 .0023 0 |
|
MgM2 0 .17595 0 .805 .0051 .0056 .0051 .0049 0 .0018 0 |
|
Mn3+M2 0 .17595 0 .14 .0051 .0056 .0051 .0049 0 .0018 0 |
|
AlM2 0 .17595 0 .055 .0051 .0056 .0051 .0049 0 .0018 0 |
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MgM3 0 0 0 .81 .0058 .0067 .0056 .0050 0 .0017 0 |
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Mn3+M3 0 0 0 .04 .0058 .0067 .0056 .0050 0 .0017 0 |
|
AlM3 0 0 0 .14 .0058 .0067 .0056 .0050 0 .0017 0 |
|
CaM4 0 .27952 .5 .965 .00906 .0113 .0074 .0101 0 .00564 0 |
|
Mn2+M4' 0 .2628 .5 .07 .011 |
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SiT1 .27974 .08489 .30315 .593 .00699 .0066 .0071 .0071 -.00048 .00154 -.00030 |
|
AlT1 .27974 .08489 .30315 .407 .00699 .0066 .0071 .0071 -.00048 .00154 -.00030 |
|
SiT2 .28968 .17254 .81127 .00629 .0061 .00688 .00595 -.00047 .00168 .00010 |
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O1 .10767 .08634 .21947 .0091 .0078 .0108 .0084 -.0010 .0017 .0002 |
|
O2 .12024 .17250 .72790 .0076 .0057 .0091 .0079 .0002 .0014 .0003 |
|
O3 .10770 0 .71802 .0089 .0069 .0095 .0102 0 .0019 0 |
|
O4 .36588 .24907 .78694 .0101 .0115 .0085 .0109 -.0026 .0041 -.0004 |
|
O5 .34870 .13969 .11256 .0114 .0093 .0150 .0089 -.0004 .0004 .0048 |
|
O6 .34450 .11446 .61330 .0118 .0088 .0139 .0129 .0008 .0029 -.0051 |
|
O7 .34069 0 .2734 .0132 .0094 .0129 .0169 0 .0029 0 |
|
H3 .210 0 .766 .013 |
|
|
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| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl05b |
|
Locality: synthetic |
|
_database_code_amcsd 0019563 |
|
8.0853 8.0853 8.0853 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .01 .0045 .0045 .0045 0 0 0 |
|
MgT .125 .125 .125 .75 .0045 .0045 .0045 0 0 0 |
|
AlT .125 .125 .125 .25 .0045 .0045 .0045 0 0 0 |
|
MgM .5 .5 .5 .12 .0046 .0046 .0046 -.00014 -.00014 -.00014 |
|
AlM .5 .5 .5 .88 .0046 .0046 .0046 -.00014 -.00014 -.00014 |
|
O .26200 .26200 .26200 .0078 .0078 .0078 .00022 .00022 .00022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl15a2 |
|
Locality: synthetic |
|
_database_code_amcsd 0019564 |
|
8.0858 8.0858 8.0858 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .03 .0043 .0043 .0043 0 0 0 |
|
MgT .125 .125 .125 .73 .0043 .0043 .0043 0 0 0 |
|
AlT .125 .125 .125 .24 .0043 .0043 .0043 0 0 0 |
|
CuM .5 .5 .5 .015 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
MgM .5 .5 .5 .105 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
AlM .5 .5 .5 .88 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
O .26208 .26208 .26208 .0078 .0078 .0078 .00010 .00010 .00010 |
|
|
| Download AMC data (View Text File)
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| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl30bw |
|
Locality: synthetic |
|
_database_code_amcsd 0019565 |
|
8.0857 8.0857 8.0857 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .07 .0056 .0056 .0056 0 0 0 |
|
MgT .125 .125 .125 .68 .0056 .0056 .0056 0 0 0 |
|
AlT .125 .125 .125 .25 .0056 .0056 .0056 0 0 0 |
|
CuM .5 .5 .5 .025 .0048 .0048 .0048 -.00021 -.00021 -.00021 |
|
MgM .5 .5 .5 .10 .0048 .0048 .0048 -.00021 -.00021 -.00021 |
|
AlM .5 .5 .5 .875 .0048 .0048 .0048 -.00021 -.00021 -.00021 |
|
O .26203 .26203 .26203 .0085 .0085 .0085 .00018 .00018 .00018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl50bw |
|
Locality: synthetic |
|
_database_code_amcsd 0019566 |
|
8.0867 8.0867 8.0867 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .14 .0059 .0059 .0059 0 0 0 |
|
MgT .125 .125 .125 .62 .0059 .0059 .0059 0 0 0 |
|
AlT .125 .125 .125 .24 .0059 .0059 .0059 0 0 0 |
|
CuM .5 .5 .5 .05 .00477 .00477 .00477 -.00019 -.00019 -.00019 |
|
MgM .5 .5 .5 .07 .00477 .00477 .00477 -.00019 -.00019 -.00019 |
|
AlM .5 .5 .5 .88 .00477 .00477 .00477 -.00019 -.00019 -.00019 |
|
O .26204 .26204 .26204 .0087 .0087 .0087 .00016 .00016 .00016 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl70aw |
|
Locality: synthetic |
|
_database_code_amcsd 0019567 |
|
8.0852 8.0852 8.0852 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .24 .0067 .0067 .0067 0 0 0 |
|
MgT .125 .125 .125 .52 .0067 .0067 .0067 0 0 0 |
|
AlT .125 .125 .125 .24 .0067 .0067 .0067 0 0 0 |
|
CuM .5 .5 .5 .085 .00523 .00523 .00523 -.00024 -.00024 -.00024 |
|
MgM .5 .5 .5 .035 .00523 .00523 .00523 -.00024 -.00024 -.00024 |
|
AlM .5 .5 .5 .875 .00523 .00523 .00523 -.00024 -.00024 -.00024 |
|
O .26198 .26198 .26198 .0096 .0096 .0096 .0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl70bm |
|
Locality: synthetic |
|
_database_code_amcsd 0019568 |
|
8.0846 8.0846 8.0846 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .26 .0069 .0069 .0069 0 0 0 |
|
MgT .125 .125 .125 .50 .0069 .0069 .0069 0 0 0 |
|
AlT .125 .125 .125 .24 .0069 .0069 .0069 0 0 0 |
|
CuM .5 .5 .5 .09 .0055 .0055 .0055 -.00023 -.00023 -.00023 |
|
MgM .5 .5 .5 .03 .0055 .0055 .0055 -.00023 -.00023 -.00023 |
|
AlM .5 .5 .5 .88 .0055 .0055 .0055 -.00023 -.00023 -.00023 |
|
O .26200 .26200 .26200 .0102 .0102 .0102 .0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
(Cu.69Mg.31)Al2O4 |
| |
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl90dw |
|
Locality: synthetic |
|
_database_code_amcsd 0019569 |
|
8.0857 8.0857 8.0857 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .43 .0079 .0079 .0079 0 0 0 |
|
MgT .125 .125 .125 .31 .0079 .0079 .0079 0 0 0 |
|
AlT .125 .125 .125 .26 .0079 .0079 .0079 0 0 0 |
|
CuM .5 .5 .5 .13 .0060 .0060 .0060 -.00027 -.00027 -.00027 |
|
AlM .5 .5 .5 .87 .0060 .0060 .0060 -.00027 -.00027 -.00027 |
|
O .26191 .26191 .26191 .0114 .0114 .0114 .0000 .0000 .0000 |
|
|
| Download AMC data (View Text File)
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| |
|
(Cu.70Mg.30)Al2O4 |
| |
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl90dm |
|
Locality: synthetic |
|
_database_code_amcsd 0019570 |
|
8.0831 8.0831 8.0831 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .44 .0082 .0082 .0082 0 0 0 |
|
MgT .125 .125 .125 .30 .0082 .0082 .0082 0 0 0 |
|
AlT .125 .125 .125 .26 .0082 .0082 .0082 0 0 0 |
|
CuM .5 .5 .5 .13 .0061 .0061 .0061 -.00026 -.00026 -.00026 |
|
AlM .5 .5 .5 .87 .0061 .0061 .0061 -.00026 -.00026 -.00026 |
|
O .26193 .26193 .26193 .0114 .0114 .0114 .0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
(Cu.78Mg.22)Al2O4 |
| |
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl95b |
|
Locality: synthetic |
|
_database_code_amcsd 0019571 |
|
8.0841 8.0841 8.0841 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .51 .0081 .0081 .0081 0 0 0 |
|
MgT .125 .125 .125 .22 .0081 .0081 .0081 0 0 0 |
|
AlT .125 .125 .125 .27 .0081 .0081 .0081 0 0 0 |
|
CuM .5 .5 .5 .135 .0061 .0061 .0061 -.00029 -.00029 -.00029 |
|
AlM .5 .5 .5 .865 .0061 .0061 .0061 -.00029 -.00029 -.00029 |
|
O .26183 .26183 .26183 .0118 .0118 .0118 -.0001 -.0001 -.0001 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
CuAl2O4 |
| |
Fregola R A, Bosi F, Skogby H, Halenius U |
| |
American Mineralogist 97 (2012) 1821-1827 |
|
Cation ordering over short-range and long-range scales |
|
in the MgAl2O4-CuAl2O4 series |
|
Sample: CuAl100h |
|
Locality: synthetic |
|
_database_code_amcsd 0019572 |
|
8.0793 8.0793 8.0793 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CuT .125 .125 .125 .71 .0094 .0094 .0094 0 0 0 |
|
AlT .125 .125 .125 .29 .0094 .0094 .0094 0 0 0 |
|
CuM .5 .5 .5 .145 .0069 .0069 .0069 -.00031 -.00031 -.00031 |
|
AlM .5 .5 .5 .855 .0069 .0069 .0069 -.00031 -.00031 -.00031 |
|
O .26167 .26167 .26167 .0131 .0131 .0131 .0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl0.5 |
|
Locality: synthetic |
|
_database_code_amcsd 0019574 |
|
8.0851 8.0851 8.0851 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .06 .0048 .0048 .0048 0 0 0 |
|
MgT .125 .125 .125 .70 .0048 .0048 .0048 0 0 0 |
|
AlT .125 .125 .125 .24 .0048 .0048 .0048 0 0 0 |
|
CoM .5 .5 .5 .005 .0045 .0045 .0045 -.00013 -.00013 -.00013 |
|
MgM .5 .5 .5 .115 .0045 .0045 .0045 -.00013 -.00013 -.00013 |
|
AlM .5 .5 .5 .88 .0045 .0045 .0045 -.00013 -.00013 -.00013 |
|
O .26209 .26209 .26209 .0078 .0078 .0078 .00021 .00021 .00021 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl1 |
|
Locality: synthetic |
|
_database_code_amcsd 0019575 |
|
8.0848 8.0848 8.0848 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .07 .0046 .0046 .0046 0 0 0 |
|
MgT .125 .125 .125 .69 .0046 .0046 .0046 0 0 0 |
|
AlT .125 .125 .125 .23 .0046 .0046 .0046 0 0 0 |
|
CoM .5 .5 .5 .005 .0043 .0043 .0043 -.00013 -.00013 -.00013 |
|
MgM .5 .5 .5 .11 .0043 .0043 .0043 -.00013 -.00013 -.00013 |
|
AlM .5 .5 .5 .885 .0043 .0043 .0043 -.00013 -.00013 -.00013 |
|
O .26216 .26216 .26216 .0076 .0076 .0076 .00017 .00017 .00017 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl10 |
|
Locality: synthetic |
|
_database_code_amcsd 0019576 |
|
8.0840 8.0840 8.0840 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .09 .0047 .0047 .0047 0 0 0 |
|
MgT .125 .125 .125 .68 .0047 .0047 .0047 0 0 0 |
|
AlT .125 .125 .125 .23 .0047 .0047 .0047 0 0 0 |
|
CoM .5 .5 .5 .01 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
MgM .5 .5 .5 .105 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
AlM .5 .5 .5 .885 .0045 .0045 .0045 -.00011 -.00011 -.00011 |
|
O .26216 .26216 .26216 .0076 .0076 .0076 .00017 .00017 .00017 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl14 |
|
Locality: synthetic |
|
_database_code_amcsd 0019577 |
|
8.0875 8.0875 8.0875 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .23 .0049 .0049 .0049 0 0 0 |
|
MgT .125 .125 .125 .55 .0049 .0049 .0049 0 0 0 |
|
AlT .125 .125 .125 .22 .0049 .0049 .0049 0 0 0 |
|
CoM .5 .5 .5 .01 .0043 .0043 .0043 -.00016 -.00016 -.00016 |
|
MgM .5 .5 .5 .10 .0043 .0043 .0043 -.00016 -.00016 -.00016 |
|
AlM .5 .5 .5 .89 .0043 .0043 .0043 -.00016 -.00016 -.00016 |
|
O .26242 .26242 .26242 .0076 .0076 .0076 .00015 .00015 .00015 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl20 |
|
Locality: synthetic |
|
_database_code_amcsd 0019578 |
|
8.0902 8.0902 8.0902 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .31 .0050 .0050 .0050 0 0 0 |
|
MgT .125 .125 .125 .48 .0050 .0050 .0050 0 0 0 |
|
AlT .125 .125 .125 .21 .0050 .0050 .0050 0 0 0 |
|
CoM .5 .5 .5 .015 .0043 .0043 .0043 -.00018 -.00018 -.00018 |
|
MgM .5 .5 .5 .09 .0043 .0043 .0043 -.00018 -.00018 -.00018 |
|
AlM .5 .5 .5 .895 .0043 .0043 .0043 -.00018 -.00018 -.00018 |
|
O .26249 .26249 .26249 .0076 .0076 .0076 .0002 .0002 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Spinel |
|
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl34 |
|
Locality: synthetic |
|
_database_code_amcsd 0019579 |
|
8.0914 8.0914 8.0914 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .44 .0052 .0052 .0052 0 0 0 |
|
MgT .125 .125 .125 .37 .0052 .0052 .0052 0 0 0 |
|
AlT .125 .125 .125 .19 .0052 .0052 .0052 0 0 0 |
|
CoM .5 .5 .5 .02 .0044 .0044 .0044 -.00021 -.00021 -.00021 |
|
MgM .5 .5 .5 .075 .0044 .0044 .0044 -.00021 -.00021 -.00021 |
|
AlM .5 .5 .5 .905 .0044 .0044 .0044 -.00021 -.00021 -.00021 |
|
O .26281 .26281 .26281 .0078 .0078 .0078 .0002 .0002 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
(Co.59Mg.41)Al2O4 |
| |
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl45 |
|
Locality: synthetic |
|
_database_code_amcsd 0019580 |
|
8.0943 8.0943 8.0943 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .54 .0048 .0048 .0048 0 0 0 |
|
MgT .125 .125 .125 .30 .0048 .0048 .0048 0 0 0 |
|
AlT .125 .125 .125 .17 .0048 .0048 .0048 0 0 0 |
|
CoM .5 .5 .5 .025 .0039 .0039 .0039 -.00020 -.00020 -.00020 |
|
MgM .5 .5 .5 .055 .0039 .0039 .0039 -.00020 -.00020 -.00020 |
|
AlM .5 .5 .5 .915 .0039 .0039 .0039 -.00020 -.00020 -.00020 |
|
O .26308 .26308 .26308 .0071 .0071 .0071 .0001 .0001 .0001 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
(Co.63Mg.37)Al2O4 |
| |
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl50 |
|
Locality: synthetic |
|
_database_code_amcsd 0019581 |
|
8.0957 8.0957 8.0957 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .52 .0056 .0056 .0056 0 0 0 |
|
MgT .125 .125 .125 .27 .0056 .0056 .0056 0 0 0 |
|
AlT .125 .125 .125 .21 .0056 .0056 .0056 0 0 0 |
|
CoM .5 .5 .5 .055 .0045 .0045 .0045 -.00021 -.00021 -.00021 |
|
MgM .5 .5 .5 .05 .0045 .0045 .0045 -.00021 -.00021 -.00021 |
|
AlM .5 .5 .5 .895 .0045 .0045 .0045 -.00021 -.00021 -.00021 |
|
O .26251 .26251 .26251 .0088 .0088 .0088 .0002 .0002 .0002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
(Co.76Mg.25)Al2O4 |
| |
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl67 |
|
Locality: synthetic |
|
_database_code_amcsd 0019582 |
|
8.1010 8.1010 8.1010 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .67 .00543 .00543 .00543 0 0 0 |
|
MgT .125 .125 .125 .17 .00543 .00543 .00543 0 0 0 |
|
AlT .125 .125 .125 .16 .00543 .00543 .00543 0 0 0 |
|
CoM .5 .5 .5 .045 .0045 .0045 .0045 -.00027 -.00027 -.00027 |
|
MgM .5 .5 .5 .04 .0045 .0045 .0045 -.00027 -.00027 -.00027 |
|
AlM .5 .5 .5 .92 .0045 .0045 .0045 -.00027 -.00027 -.00027 |
|
O .26321 .26321 .26321 .0078 .0078 .0078 -.00003 -.00003 -.00003 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
CoAl2O4 |
| |
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B |
| |
American Mineralogist 97 (2012) 1834-1840 |
|
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II. |
|
Cation ordering over short-range and long-range scales |
|
Sample: CoAl100 |
|
Locality: synthetic |
|
_database_code_amcsd 0019583 |
|
8.1047 8.1047 8.1047 90 90 90 *Fd3m |
|
.125 .125 .125 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CoT .125 .125 .125 .87 .00524 .00524 .00524 0 0 0 |
|
AlT .125 .125 .125 .13 .00524 .00524 .00524 0 0 0 |
|
CoM .5 .5 .5 .065 .0040 .0040 .0040 -.00028 -.00028 -.00028 |
|
AlM .5 .5 .5 .935 .0040 .0040 .0040 -.00028 -.00028 -.00028 |
|
O .26355 .26355 .26355 .0074 .0074 .0074 -.0002 -.0002 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Vesuvianite |
|
Halenius U, Bosi F, Gatedal K |
| |
American Mineralogist 98 (2013) 566-573 |
|
Crystal structure and chemistry of skarn-associated bismuthian vesuvianite |
|
Locality: Langban Mn-Fe deposit, central Sweden |
|
_database_code_amcsd 0020160 |
|
15.7018 15.7018 11.8648 90 90 90 *P4/nnc |
|
.25 .25 .25 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
CaX1 .75 .25 .25 .0169 .0269 .0150 .0088 .000 .000 .000 |
|
CaX2 -.18937 .04448 .37940 .0142 .0140 .0182 .0104 .0008 -.0016 -.0005 |
|
BiX3 .91052 .83432 .86868 .1240 .0204 |
|
CaX3 -.10225 -.18232 .89613 .8111 .0239 |
|
CaX4 .75 .75 .1416 .457 .0291 .0197 .0197 .048 .000 .000 .000 |
|
CeX4 .75 .75 .1416 .043 .0291 .0197 .0197 .048 .000 .000 .000 |
|
AlT1 .0566 .0566 .25 .1098 .012 |
|
MnY1 .75 .75 .0483 .344 .0267 .0142 .0142 .052 .000 .000 .000 |
|
MgY1 .75 .75 .0483 .156 .0267 .0142 .0142 .052 .000 .000 .000 |
|
AlY2 0 0 0 1.041 .0128 .0133 .0128 .0124 .0004 .0019 .0017 |
|
AlY3 -.11248 .12049 .12697 .847 .0125 .0142 .0139 .0092 .0007 .0011 .0003 |
|
FeY3 -.11248 .12049 .12697 .153 .0125 .0142 .0139 .0092 .0007 .0011 .0003 |
|
SiZ1 .75 .25 0 .936 .0100 .0120 .0120 .0059 .000 .000 .000 |
|
SiZ2 -.17996 .04190 .87164 .931 .0110 .0104 .0158 .0070 .0004 -.0010 .0023 |
|
SiZ3 -.08294 -.15023 .36360 .0139 .0195 .0137 .0086 .0025 .0003 -.0011 |
|
O1 -.2204 .1730 .0852 .0171 .0236 .0167 .0108 -.0012 .0011 .0006 |
|
O2 -.1180 .1602 .2801 .0190 .0226 .0201 .0142 -.0010 -.0041 .0020 |
|
O4 -.0618 .1057 .4692 .0156 .0198 .0175 .0096 -.0014 -.0028 .0003 |
|
O3 -.0470 .2236 .0757 .0164 .0222 .0166 .0103 .0028 -.0003 -.0011 |
|
O5 -.1717 .0135 .1782 .0206 .0185 .027 .0160 .0063 .0019 -.0040 |
|
O6 .8799 -.2742 .0583 .0271 .039 .025 .0170 .0080 .0045 .0041 |
|
O7 .0543 .1712 .3197 .0272 .025 .037 .020 .0086 .0010 .0064 |
|
O8 -.0604 -.0910 .0680 .0176 .0167 .0189 .0171 .0023 .0066 .0020 |
|
O9 -.1440 -.1440 .25 .0205 .0272 .0272 .007 -.004 -.0011 .0011 |
|
O10 .75 .75 .8658 .051 .034 .034 .085 .000 .000 .000 |
|
O11 -.0036 .0620 .1361 .0167 .0156 .0191 .0155 -.0016 -.0020 -.0036 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromo-alumino-povondraite |
| |
Bosi F, Skogby H, Halenius U, Reznitskii L |
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American Mineralogist 98 (2013) 1557-1564 |
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Crystallographic and spectroscopic characterization of Fe-bearing |
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chromo-alumino-povondraite and its relations with oxy-chromium-dravite and oxy-dravite |
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Locality: Sludyanka crystalline complex, Lake Baikal, Russia |
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_database_code_amcsd 0020261 |
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16.0032 16.0032 7.28230 90 90 120 R3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NaX 0 0 .22677 .76 .0176 .0176 .0176 .0176 .0088 .000 .000 |
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CaX 0 0 .22677 .19 .0176 .0176 .0176 .0176 .0088 .000 .000 |
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KX 0 0 .22677 .02 .0176 .0176 .0176 .0176 .0088 .000 .000 |
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CrY .12364 .061822 .63687 .647 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053 |
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MgY .12364 .061822 .63687 .328 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053 |
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AlY .12364 .061822 .63687 .023 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053 |
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TiY .12364 .061822 .63687 .020 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053 |
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AlZ .29802 .26200 .60991 .623 .00616 .00558 .00603 .00675 .00282 -.00016 .00023 |
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MgZ .29802 .26200 .60991 .238 .00616 .00558 .00603 .00675 .00282 -.00016 .00023 |
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FeZ .29802 .26200 .60991 .078 .00616 .00558 .00603 .00675 .00282 -.00016 .00023 |
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VZ .29802 .26200 .60991 .032 .00616 .00558 .00603 .00675 .00282 -.00016 .00023 |
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CrZ .29802 .26200 .60991 .027 .00616 .00558 .00603 .00675 .00282 -.00016 .00023 |
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Si .19074 .18901 0 .00584 .00543 .00513 .00684 .00257 -.00059 -.00058 |
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B .11002 .22004 .4539 .0081 .0072 .0066 .0102 .0033 .0000 .0001 |
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O1 0 0 .7666 .69 .0089 .0086 .0086 .0096 .0043 .000 .000 |
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F1 0 0 .7666 .23 .0089 .0086 .0086 .0096 .0043 .000 .000 |
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OH1 0 0 .7666 .08 .0089 .0086 .0086 .0096 .0043 .000 .000 |
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O2 .06053 .12106 .48759 .0090 .0082 .0069 .0115 .0035 .00034 .0007 |
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O3 .25870 .12935 .51092 .0117 .0165 .0135 .0060 .0082 .0009 .0004 |
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H3 .2490 .1245 .400 .018 |
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O4 .09266 .18532 .07159 .0112 .0088 .0172 .0103 .0086 -.0002 -.0005 |
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O5 .18290 .09145 .09164 .0107 .0156 .0081 .0108 .0078 .0016 .0008 |
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O6 .19286 .18338 .77946 .00875 .0113 .0081 .0072 .0051 -.0006 -.0011 |
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O7 .28371 .28346 .07566 .01044 .0092 .0079 .0108 .0017 -.0029 -.0010 |
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O8 .20825 .26879 .43905 .01187 .0061 .0098 .0194 .0038 .0011 .0026 |
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Vanadio-oxy-dravite |
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Bosi F, Skogby H, Reznitskii L, Halenius U |
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American Mineralogist 99 (2014) 218-224 |
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Vanadio-oxy-dravite, NaV3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species |
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of the tourmaline supergroup |
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Locality: Sludyanka, Lake Baikal, Russia |
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_database_code_amcsd 0020018 |
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16.0273 16.0273 7.2833 90 90 120 R3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NaX 0 0 .22773 .793 .0190 .0187 .0187 .0196 .0094 0 0 |
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CaX 0 0 .22773 .207 .0190 .0187 .0187 .0196 .0094 0 0 |
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MgY .12348 .061742 .63626 .380 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095 |
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VY .12348 .061742 .63626 .505 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095 |
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AlY .12348 .061742 .63626 .12 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095 |
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AlZ .298194 .26189 .61147 .630 .00619 .00565 .00608 .00672 .00286 -.00001 .00038 |
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VZ .298194 .26189 .61147 .123 .00619 .00565 .00608 .00672 .00286 -.00001 .00038 |
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MgZ .298194 .26189 .61147 .21 .00619 .00565 .00608 .00672 .00286 -.00001 .00038 |
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CrZ .298194 .26189 .61147 .03 .00619 .00565 .00608 .00672 .00286 -.00001 .00038 |
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B .11006 .22013 .4540 .0081 .0076 .0083 .0088 .0042 .0004 .0008 |
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Si .191026 .189347 0 .00578 .00525 .00497 .00711 .00255 -.00047 -.00057 |
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O1 0 0 .7692 .0096 .0104 .0104 .0078 .0052 0 0 |
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O2 .06078 .12155 .48339 .0090 .0088 .0052 .0120 .0026 .00073 .0015 |
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O3 .26119 .13060 .51118 .0123 .0180 .0141 .0060 .0090 .0011 .00055 |
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H3 .2593 .1296 .394 .018 |
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O4 .09256 .18512 .07088 .01047 .0084 .0163 .0094 .0082 -.00045 -.0009 |
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O5 .18237 .09118 .09010 .01021 .0159 .0078 .0096 .0079 .0014 .00071 |
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O6 .19403 .18473 .77970 .00828 .0103 .0086 .0068 .0053 -.0007 -.0013 |
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O7 .28366 .28332 .07787 .00932 .0079 .0069 .0101 .0014 -.0029 -.0008 |
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O8 .20861 .26947 .44064 .01098 .0045 .0098 .0178 .0029 .0009 .0025 |
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Ulvospinel |
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Gatta G D, Bosi F, McIntyre G J, Halenius U |
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American Mineralogist 99 (2014) 255-260 |
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Static positional disorder in ulvospinel: A single-crystal neutron diffraction study. |
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Note:Crystal 1 |
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Locality: Synthetic |
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_database_code_amcsd 0020089 |
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8.5139 8.5139 8.5139 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .01117 .01117 .01117 .01117 0 0 0 |
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FeM .5 .5 .5 .567 .0082 .0082 .0082 .0082 -.00051 -.00051 -.00051 |
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TiM .5 .5 .5 .433 .0082 .0082 .0082 .0082 -.00051 -.00051 -.00051 |
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O .25997 .25997 .25997 .01488 .01488 .01488 .01488 -.00252 -.00252 -.00252 |
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Ulvospinel |
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Gatta G D, Bosi F, McIntyre G J, Halenius U |
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American Mineralogist 99 (2014) 255-260 |
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Static positional disorder in ulvospinel: A single-crystal neutron diffraction study. |
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Note:Crystal 2 |
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Locality: Synthetic |
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_database_code_amcsd 0020090 |
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8.5139 8.5139 8.5139 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .01120 .01120 .01120 .01120 0 0 0 |
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FeM .5 .5 .5 .5557 .0078 .0078 .0078 .0078 -.00077 -.00077 -.00077 |
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TiM .5 .5 .5 .4443 .0078 .0078 .0078 .0078 -.00077 -.00077 -.00077 |
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O .26006 .26006 .26006 .01500 .01500 .01500 .01500 -.00268 -.00268 -.00268 |
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Ulvospinel1 |
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Gatta G D, Bosi F, McIntyre G J, Halenius U |
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American Mineralogist 99 (2014) 255-260 |
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Static positional disorder in ulvospinel: A single-crystal neutron diffraction study. |
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Note:Refinement with Ti at .49, .49, .49 |
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Locality: Synthetic |
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_database_code_amcsd 0020091 |
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8.5139 8.5139 8.5139 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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FeT .125 .125 .125 .0112 .0112 .0112 .0112 0 0 0 |
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FeM .5 .5 .5 .567 .0103 .0103 .0103 .0103 .00149 .00149 .00149 |
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TiM .49 .49 .49 .216 .0089 |
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O .25997 .25997 .25997 .0149 .0149 .0149 .0149 -.00253 -.00253 -.00253 |
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| Download AMC data (View Text File)
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Gahnite |
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Halenius U, Bosi F |
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American Mineralogist 99 (2014) 261-266 |
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Color of Mn-bearing gahnite: A first example of electronic transitions in heterovalent |
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exchange coupled IVMn2+-VIMn3+ pairs in minerals. |
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Locality: Kittelgruvan, Nordmark, Varmland, Sweden |
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_database_code_amcsd 0020092 |
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8.1123 8.1123 8.1123 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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ZnT .125 .125 .125 .52 .00452 .00452 .00452 .00452 0 0 0 |
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MgT .125 .125 .125 .34 .00452 .00452 .00452 .00452 0 0 0 |
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MnT .125 .125 .125 .08 .00452 .00452 .00452 .00452 0 0 0 |
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AlT .125 .125 .125 .06 .00452 .00452 .00452 .00452 0 0 0 |
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AlM .5 .5 .5 .94 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035 |
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MnM .5 .5 .5 .03 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035 |
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FeM .5 .5 .5 .005 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035 |
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MgM .5 .5 .5 .02 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035 |
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MnM .5 .5 .5 .005 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035 |
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O .26404 .26404 .26404 .00415 .00415 .00415 .00415 -.00030 -.00030 -.00030 |
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| Download AMC data (View Text File)
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Ulvospinel |
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Bosi F, Halenius U, Skogby H |
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American Mineralogist 99 (2014) 847-851 |
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Crystal chemistry of the ulvospinel-qandilite series. |
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Note: sample T1 |
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Locality: synthetic |
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_database_code_amcsd 0020133 |
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8.5271 8.5271 8.5271 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgT .125 .125 .125 .037 .01089 .01089 .01089 .01089 0 0 0 |
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FeT .125 .125 .125 .963 .01089 .01089 .01089 .01089 0 0 0 |
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MgM .5 .5 .5 .049 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060 |
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FeM .5 .5 .5 .483 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060 |
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TiM .5 .5 .5 .47 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060 |
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O .26064 .26064 .26064 .0146 .0146 .0146 .0146 -.00316 -.00316 -.00316 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Ulvospinel |
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Bosi F, Halenius U, Skogby H |
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American Mineralogist 99 (2014) 847-851 |
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Crystal chemistry of the ulvospinel-qandilite series. |
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Note: sample T2 |
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Locality: synthetic |
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_database_code_amcsd 0020134 |
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8.5184 8.5184 8.5184 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgT .125 .125 .125 .074 .01118 .01118 .01118 .01118 0 0 0 |
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FeT .125 .125 .125 .926 .01118 .01118 .01118 .01118 0 0 0 |
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MgM .5 .5 .5 .108 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077 |
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FeM .5 .5 .5 .421 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077 |
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TiM .5 .5 .5 .47 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077 |
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O .26099 .26099 .26099 .0143 .0143 .0143 .0143 -.00313 -.00313 -.00313 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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Ulvospinel |
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Bosi F, Halenius U, Skogby H |
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American Mineralogist 99 (2014) 847-851 |
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Crystal chemistry of the ulvospinel-qandilite series. |
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Note: sample T3 |
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Locality: synthetic |
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_database_code_amcsd 0020135 |
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8.5104 8.5104 8.5104 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgT .125 .125 .125 .167 .01090 .01090 .01090 .01090 0 0 0 |
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FeT .125 .125 .125 .833 .01090 .01090 .01090 .01090 0 0 0 |
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MgM .5 .5 .5 .182 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072 |
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FeM .5 .5 .5 .339 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072 |
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TiM .5 .5 .5 .48 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072 |
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O .26086 .26086 .26086 .01399 .01399 .01399 .01399 -.00285 -.00285 -.00285 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
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Bosi F, Halenius U, Skogby H |
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American Mineralogist 99 (2014) 847-851 |
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Crystal chemistry of the ulvospinel-qandilite series. |
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Note: sample T4 |
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Locality: synthetic |
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_database_code_amcsd 0020136 |
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8.5021 8.5021 8.5021 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgT .125 .125 .125 .280 .01091 .01091 .01091 .01091 0 0 0 |
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FeT .125 .125 .125 .720 .01091 .01091 .01091 .01091 0 0 0 |
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MgM .5 .5 .5 .255 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079 |
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FeM .5 .5 .5 .254 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079 |
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TiM .5 .5 .5 .49 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079 |
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O .26097 .26097 .26097 .0136 .0136 .0136 .0136 -.00284 -.00284 -.00284 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Ulvospinel |
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Bosi F, Halenius U, Skogby H |
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American Mineralogist 99 (2014) 847-851 |
|
Crystal chemistry of the ulvospinel-qandilite series. |
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Note: sample T5 |
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Locality: synthetic |
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_database_code_amcsd 0020137 |
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8.4946 8.4946 8.4946 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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MgT .125 .125 .125 .352 .01081 .01081 .01081 .01081 0 0 0 |
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FeT .125 .125 .125 .648 .01081 .01081 .01081 .01081 0 0 0 |
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MgM .5 .5 .5 .283 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086 |
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FeM .5 .5 .5 .229 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086 |
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TiM .5 .5 .5 .49 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086 |
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O .26108 .26108 .26108 .0132 .0132 .0132 .0132 -.00269 -.00269 -.00269 |
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|
| Download AMC data (View Text File)
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| |
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Chromo-alumino-povondraite |
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Reznitskii L, Clark C M, Hawthorne F C, Grice J D, Skogby H, Halenius U, Bosi F |
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American Mineralogist 99 (2014) 1767-1773 |
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Chromo-alumino-povondraite, NaCr3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species |
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of the tourmaline supergroup |
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Locality: Sludyanka, Lake Baikal, Russia |
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_database_code_amcsd 0020335 |
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16.0277 16.0277 7.30850 90 90 120 R3m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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NaX 0 0 .22801 .87 .0203 .0212 .0212 .0186 .0106 0 0 |
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CaX 0 0 .22801 .07 .0203 .0212 .0212 .0186 .0106 0 0 |
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KX 0 0 .22801 .02 .0203 .0212 .0212 .0186 .0106 0 0 |
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CrY .12380 .061898 .63723 .76333 .00552 .00518 .00495 .00650 .00259 -.00074 -.00037 |
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MgY .12380 .061898 .63723 .23667 .00552 .00518 .00495 .00650 .00259 -.00074 -.00037 |
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AlZ .297903 .261913 .60938 .50667 .00450 .00424 .00464 .00442 .00207 .00002 .00026 |
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MgZ .297903 .261913 .60938 .25667 .00450 .00424 .00464 .00442 .00207 .00002 .00026 |
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CrZ .297903 .261913 .60938 .19667 .00450 .00424 .00464 .00442 .00207 .00002 .00026 |
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VZ .297903 .261913 .60938 .03667 .00450 .00424 .00464 .00442 .00207 .00002 .00026 |
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FeZ .297903 .261913 .60938 .00167 .00450 .00424 .00464 .00442 .00207 .00002 .00026 |
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B .10993 .21986 .4549 .0072 .0065 .0073 .0083 .0036 .0003 .0005 |
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Si .190426 .18870 0 .99333 .00570 .00567 .00524 .00609 .00266 -.00042 -.00050 |
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Al .190426 .18870 0 .00667 .00570 .00567 .00524 .00609 .00266 -.00042 -.00050 |
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O1 0 0 .7661 .73 .0072 .0071 .0071 .0073 .0035 0 0 |
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F1 0 0 .7661 .25 .0072 .0071 .0071 .0073 .0035 0 0 |
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OH1 0 0 .7661 .02 .0072 .0071 .0071 .0073 .0035 0 0 |
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O2 .06037 .12074 .48900 .0068 .0066 .0048 .0083 .0024 .00029 .0006 |
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O3 .25735 .12868 .51027 .0105 .0138 .0128 .0054 .0069 .0007 .00036 |
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H3 .2575 .1287 .395 .016 |
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O4 .09256 .18511 .07144 .0106 .0085 .0174 .0087 .0087 -.0002 -.0004 |
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O5 .18285 .09142 .09074 .0100 .0161 .0079 .0087 .0081 .0011 .0005 |
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O6 .19226 .18294 .78002 .00773 .0104 .0080 .0055 .0052 -.0004 -.0009 |
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O7 .28334 .28296 .07444 .00938 .0084 .0072 .0092 .0015 -.0024 -.0005 |
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O8 .20763 .26830 .43859 .01093 .0055 .0094 .0173 .0033 .0010 .0031 |
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|
| Download AMC data (View Text File)
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| |
|
Gahnite |
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Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U |
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American Mineralogist 99 (2014) 2187-2195 |
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Optical absorption spectroscopy study of the causes for color variations in natural |
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Fe-bearing gahnite: Insights from iron valency and site distribution data |
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Note: Sample Ni8967d |
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Locality: Jemaa, Kaduna, Nigeria |
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_database_code_amcsd 0020408 |
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8.0912 8.0912 8.0912 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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ZnT .125 .125 .125 .97 .00502 .00502 .00502 .00502 0 0 0 |
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FeT .125 .125 .125 .03 .00502 .00502 .00502 .00502 0 0 0 |
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AlM .5 .5 .5 .995 .00426 .00426 .00426 .00426 -.00034 -.00034 -.00034 |
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FeM .5 .5 .5 .005 .00426 .00426 .00426 .00426 -.00034 -.00034 -.00034 |
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O .26413 .26413 .26413 .00424 .00424 .00424 .00424 -.00026 -.00026 -.00026 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Gahnite |
|
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U |
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American Mineralogist 99 (2014) 2187-2195 |
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Optical absorption spectroscopy study of the causes for color variations in natural |
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Fe-bearing gahnite: Insights from iron valency and site distribution data |
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Note: Sample Ni8967e |
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Locality: Jemaa, Kaduna, Nigeria |
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_database_code_amcsd 0020409 |
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8.0954 8.0954 8.0954 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
ZnT .125 .125 .125 .91 .00440 .00440 .00440 .00440 0 0 0 |
|
FeT .125 .125 .125 .09 .00440 .00440 .00440 .00440 0 0 0 |
|
AlM .5 .5 .5 .99 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035 |
|
FeM .5 .5 .5 .005 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035 |
|
MgM .5 .5 .5 .005 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035 |
|
O .26413 .26413 .26413 .00354 .00354 .00354 .00354 -.00023 -.00023 -.00023 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Gahnite |
|
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U |
| |
American Mineralogist 99 (2014) 2187-2195 |
|
Optical absorption spectroscopy study of the causes for color variations in natural |
|
Fe-bearing gahnite: Insights from iron valency and site distribution data |
|
Note: Sample Sp2781_6a |
|
Locality: Migiandone mine, Val d'Ossola, Italy |
|
_database_code_amcsd 0020410 |
|
8.0944 8.0944 8.0944 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
ZnT .125 .125 .125 .91 .00538 .00538 .00538 .00538 0 0 0 |
|
FeT .125 .125 .125 .09 .00538 .00538 .00538 .00538 0 0 0 |
|
AlM .5 .5 .5 .99 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033 |
|
FeM .5 .5 .5 .005 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033 |
|
MgM .5 .5 .5 .005 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033 |
|
O .26420 .26420 .26420 .00450 .00450 .00450 .00450 -.00022 -.00022 -.00022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Gahnite |
|
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U |
| |
American Mineralogist 99 (2014) 2187-2195 |
|
Optical absorption spectroscopy study of the causes for color variations in natural |
|
Fe-bearing gahnite: Insights from iron valency and site distribution data |
|
Note: Sample Sp2781_6c |
|
Locality: Migiandone mine, Val d'Ossola, Italy |
|
_database_code_amcsd 0020411 |
|
8.1103 8.1103 8.1103 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
ZnT .125 .125 .125 .70 .00611 .00611 .00611 .00611 0 0 0 |
|
FeT .125 .125 .125 .25 .00611 .00611 .00611 .00611 0 0 0 |
|
FeT .125 .125 .125 .05 .00611 .00611 .00611 .00611 0 0 0 |
|
AlM .5 .5 .5 .96 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033 |
|
Fe3+M .5 .5 .5 .005 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033 |
|
MgM .5 .5 .5 .015 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033 |
|
Fe2+M .5 .5 .5 .02 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033 |
|
O .26440 .26440 .26440 .00510 .00510 .00510 .00510 -.00025 -.00025 -.00025 |
|
|
| Download AMC data (View Text File)
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| |
|
Ettringite |
|
Gatta G D, Halenius U, Bosi F, Canadillas-Delgado L, Fernandez-Diaz M T |
| |
American Mineralogist 104 (2019) 73-78 |
|
Minerals in cement chemistry: A single-crystal neutron diffraction study |
|
of ettringite, Ca6Al2(SO4)3(OH)12·27H2O |
|
Locality: NChwaning mine, Kuruman, South Africa |
|
_database_code_amcsd 0020840 |
|
11.1710 11.1710 21.3640 90.00 90.00 120.00 P31c |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Al1 0 0 -.0195 .0031 .0031 .0031 .0031 .0016 0 0 |
|
Al2 0 0 .2327 .0033 .0035 .0035 .0030 .0017 0 0 |
|
Ca1 .0065 .8102 .8565 .0144 .0149 .0143 .0142 .0074 .0011 -.0002 |
|
Ca2 .9871 .1818 .1069 .0055 .0068 .0048 .0050 .0030 .0007 .0004 |
|
O-H1 .9927 .1306 .92714 .0092 .0098 .0092 .0080 .0043 -.0006 .0005 |
|
O-H2 .0093 .8696 .03658 .0089 .0093 .0085 .0083 .0041 -.0004 .0008 |
|
O-H3 -.0014 .1332 .78580 .0059 .0065 .0066 .004 .0029 .0001 -.0007 |
|
O-H4 .0072 .8694 .1764 .0118 .0125 .0115 .0110 .0057 .0004 -.0008 |
|
OW5 -.0111 .3335 .02487 .0121 .0124 .0124 .0118 .0065 -.0003 .0013 |
|
OW6 .0103 .6626 .9399 .0158 .0157 .0163 .0153 .0079 .0003 .0009 |
|
OW7 .9943 .3397 .1877 .0206 .0218 .0205 .0207 .0116 .0005 -.0010 |
|
OW8 .9999 .6532 .7752 .0153 .0160 .0153 .0144 .0077 .0010 -.0020 |
|
OW9 .2636 .4072 .60549 .0127 .0125 .0129 .0128 .0065 -.0005 .0003 |
|
OW10 .7423 .5948 .36020 .0149 .0159 .0141 .0138 .0069 -.0007 .0002 |
|
OW11 .2392 .4028 .1124 .0290 .0291 .0283 .0287 .0137 .0000 -.0001 |
|
OW12 .7550 .5951 .8504 .0199 .0200 .0196 .0193 .0094 -.0002 -.0004 |
|
H1 -.0685 .5844 .9539 .0296 .0282 .0289 .031 .0139 .0004 .0052 |
|
H2 .7093 .5455 .4009 .0334 .037 .033 .027 .0151 .002 -.001 |
|
H3 .0731 .4169 .0096 .0231 .0203 .0226 .020 .0058 .003 .007 |
|
H4 .0119 .8000 .1988 .0300 .040 .025 .029 .0190 -.002 .006 |
|
H5 .0151 .8039 .0144 .0231 .0267 .0215 .0218 .0124 -.0003 -.0009 |
|
H6 .0824 .6433 .9442 .0343 .032 .036 .040 .0210 -.001 .000 |
|
H7 -.0825 .3596 .0175 .0223 .0226 .0249 .023 .0148 .003 .008 |
|
H8 .9866 .2040 .9486 .0322 .0368 .0306 .032 .0190 .0005 -.0029 |
|
H10 .7203 .5167 .8752 .0469 .047 .044 .048 .022 .002 .000 |
|
H11 .0713 .6450 .7576 .0418 .0417 .0423 .0432 .0223 .0036 -.0039 |
|
H12 .9216 .3588 .1971 .0378 .0352 .0391 .043 .0218 .0027 -.0057 |
|
H13 .9216 .5717 .7615 .057 .050 .057 .061 .024 .002 -.007 |
|
H14 -.0014 .2085 .7650 .0304 .0325 .0306 .0302 .0173 -.0011 .0014 |
|
H15 .2956 .4639 .6390 .0344 .0332 .0346 .0320 .0143 .0002 -.0033 |
|
H16 .2975 .4625 .5698 .0274 .0268 .0280 .0255 .0124 .0001 .0019 |
|
H17 .0816 .4196 .1963 .0455 .0453 .0448 .0443 .0208 -.0001 -.0032 |
|
H9 .2965 .3624 .1070 .0374 .042 .035 .038 .0208 .002 .000 |
|
H18 .6950 .6296 .8526 .0580 .0590 .0575 .0579 .0296 .0010 .0005 |
|
H19 .2851 .4950 .0958 .0424 .045 .038 .041 .0184 .005 .001 |
|
H20 .7175 .5153 .3303 .0396 .0383 .0391 .0362 .0155 .0017 -.0022 |
|
S1 1/3 2/3 .4756 .0035 .0035 .0035 .0034 .0018 0 0 |
|
O13 1/3 2/3 .4058 .0125 .0125 .0125 .0125 .0063 0 0 |
|
O15 .1938 .6268 .49952 .0128 .0125 .0130 .0128 .0063 .0005 -.0005 |
|
S2 1/3 2/3 .7304 .0037 .0038 .0038 .0035 .0019 0 0 |
|
O14 1/3 2/3 .7997 .0217 .0218 .0218 .0214 .0109 0 0 |
|
O16 .1919 .6240 .7076 .0186 .0181 .0187 .0178 .0083 -.0001 -.0005 |
|
S3 1/3 2/3 -.0101 .0125 .0125 .0125 .0125 .0063 0 0 |
|
O17 1/3 2/3 .0596 .0195 .0196 .0196 .0192 .0098 0 0 |
|
O18 .1934 .5668 -.0325 .0159 .0153 .0161 .0154 .0071 -.0002 -.0002 |
|
OW19 .1957 .5731 .2447 .5 .042 |
|
OW20 .2394 .5344 .2299 .5 .066 |
|
H21 .2865 .595 .2279 .5 .126 |
|
H22 .2579 .4760 .2015 .5 .062 |
|
H23 .1879 .5244 .2844 .5 .053 |
|
H24 .232 .4926 .2712 .5 .069 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Holtstamite |
| |
Halenius U, Haussermann U, Harryson H |
| |
European Journal of Mineralogy 17 (2005) 375-382 |
|
Holtstamite, Ca3(Al,Mn3+)2(SiO4)3-x(H4O4)x, a new tetragonal hydrogarnet |
|
from Wessels Mine, South Africa |
|
Locality: Wessels Mine, South Africa |
|
_database_code_amcsd 0007101 |
|
12.337 12.337 11.930 90 90 90 *I4_1/acd |
|
.5 .25 .125 |
|
atom x y z occ Uiso |
|
CaA1 .3658 0 .25 .0137 |
|
CaA2 0 .25 .125 .0151 |
|
Mn3+B 0 0 0 .503 .0106 |
|
AlB 0 0 0 .497 .0106 |
|
Si1 .1180 0 .25 .92 .0106 |
|
Si2 .5 .25 .125 .11 .019 |
|
O1 .2930 .7167 .0979 .0165 |
|
O2 .1556 .5500 .0494 .0189 |
|
O3 .4442 .3586 .0222 .0186 |
|
H .453 .333 .082 .04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Aenigmatite |
|
Grew E S, Halenius U, Pasero M |
| |
European Journal of Mineralogy 20 (2008) 983-991 |
|
The crystal-chemistry of aenigmatite revisited: electron microprobe data, |
|
structure refinement and Mossbauer spectroscopy of aenigmatite from |
|
Vesteroya (Norway) |
|
Locality: Vesteroya, Vestfold District, Norway |
|
_database_code_amcsd 0007269 |
|
10.415 10.840 8.931 105.107 96.610 125.398 P-1 |
|
atom x y z occ Uiso |
|
FeM1 0 0 .5 .00788 |
|
FeM2 0 .5 0 .00790 |
|
FeM3 .32100 .85316 .17684 .949 .00732 |
|
FeM4 .76577 .82055 .15127 .877 .00677 |
|
FeM5 .09622 .93948 .05297 .882 .00740 |
|
FeM6 .59583 .94325 .06572 .965 .00687 |
|
FeT3 .79167 .34360 .24188 .086 .0059 |
|
MgM4 .76577 .82055 .15127 .123 .00677 |
|
MgM3 .32100 .85316 .17684 .051 .00732 |
|
MgM5 .09622 .93948 .05297 .118 .00740 |
|
MgM6 .59583 .94325 .06572 .035 .00687 |
|
TiM7 .99649 .74316 .25764 .00584 |
|
NaM8 .20982 .63099 .39116 .871 .0118 |
|
CaM8 .20982 .63099 .39116 .129 .0118 |
|
NaM9 .66075 .61166 .37378 .0160 |
|
SiT1 .47651 .23427 .33141 .00628 |
|
SiT2 .98632 .23643 .34634 .00551 |
|
SiT3 .79167 .34360 .24188 .914 .0059 |
|
SiT4 .27703 .33817 .22484 .00614 |
|
SiT5 .64809 .94508 .44428 .00533 |
|
SiT6 .35360 .55930 .04950 .00552 |
|
O1 .3546 .0653 .1620 .0091 |
|
O2 .8616 .0681 .1803 .0082 |
|
O3 .5570 .9564 .2950 .0093 |
|
O4 .0150 .9252 .2666 .0087 |
|
O5 .2376 .8759 .3950 .0082 |
|
O6 .7530 .8832 .3913 .0081 |
|
O7 .4933 .1950 .4967 .0097 |
|
O8 .9576 .7761 .4848 .0089 |
|
O9 .9018 .3253 .3739 .0101 |
|
O10 .4034 .3381 .3533 .0111 |
|
O11 .6653 .1750 .0726 .0096 |
|
O12 .1562 .1684 .0619 .0080 |
|
O13 .5248 .7108 .0391 .0086 |
|
O14 .0652 .7333 .0748 .0093 |
|
O15 .2438 .6102 .1151 .0082 |
|
O16 .7524 .6030 .1272 .0080 |
|
O17 .3998 .5001 .1866 .0084 |
|
O18 .9363 .5149 .2256 .0107 |
|
O19 .1651 .3662 .3193 .0101 |
|
O20 .6744 .3651 .3395 .0106 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: MgCr5 |
|
_database_code_amcsd 0008903 |
|
8.3329 8.3329 8.3329 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z Uiso |
|
MgA .125 .125 .125 .0039 |
|
CrB .5 .5 .5 .0028 |
|
O .26116 .26116 .26116 .0040 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: MgCr9A |
|
_database_code_amcsd 0008904 |
|
8.3328 8.3328 8.3328 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z Uiso |
|
MgA .125 .125 .125 .0034 |
|
CrB .5 .5 .5 .0022 |
|
O .26121 .26121 .26121 .0034 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-20 |
|
_database_code_amcsd 0008905 |
|
8.3340 8.3340 8.3340 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .984 .0049 |
|
FeA .125 .125 .125 .016 .0049 |
|
CrB .5 .5 .5 .996 .0036 |
|
FeB .5 .5 .5 .004 .0036 |
|
O .26119 .26119 .26119 .0050 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-10 |
|
_database_code_amcsd 0008906 |
|
8.3352 8.3352 8.3352 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .932 .0044 |
|
FeA .125 .125 .125 .068 .0044 |
|
CrB .5 .5 .5 .998 .0028 |
|
FeB .5 .5 .5 .002 .0028 |
|
O .26119 .26119 .26119 .0039 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-10B |
|
_database_code_amcsd 0008907 |
|
8.3379 8.3379 8.3379 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .87 .0049 |
|
FeA .125 .125 .125 .13 .0049 |
|
CrB .5 .5 .5 .0030 |
|
O .26142 .26142 .26142 .0043 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-30 |
|
_database_code_amcsd 0008908 |
|
8.3415 8.3415 8.3415 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .80 .0050 |
|
FeA .125 .125 .125 .20 .0050 |
|
CrB .5 .5 .5 .0031 |
|
O .26150 .26150 .26150 .0042 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-50 |
|
_database_code_amcsd 0008909 |
|
8.3462 8.3462 8.3462 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .68 .0057 |
|
FeA .125 .125 .125 .32 .0057 |
|
CrB .5 .5 .5 .0037 |
|
O .26159 .26159 .26159 .0045 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-40 |
|
_database_code_amcsd 0008910 |
|
8.3490 8.3490 8.3490 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .67 .0056 |
|
FeA .125 .125 .125 .33 .0056 |
|
CrB .5 .5 .5 .0036 |
|
O .26157 .26157 .26157 .0047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Magnesiochromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-20B |
|
_database_code_amcsd 0008911 |
|
8.3465 8.3465 8.3465 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
MgA .125 .125 .125 .63 .0041 |
|
FeA .125 .125 .125 .37 .0041 |
|
CrB .5 .5 .5 .0023 |
|
O .26164 .26164 .26164 .0036 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-45 |
|
_database_code_amcsd 0008912 |
|
8.3577 8.3577 8.3577 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeA .125 .125 .125 .60 .0056 |
|
MgA .125 .125 .125 .40 .0056 |
|
CrB .5 .5 .5 .0032 |
|
O .26192 .26192 .26192 .0043 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2-60 |
|
_database_code_amcsd 0008913 |
|
8.3620 8.3620 8.3620 90 90 90 *Fd-3m |
|
.125 .125 .125 |
|
atom x y z occ Uiso |
|
FeA .125 .125 .125 .65 .0056 |
|
MgA .125 .125 .125 .35 .0056 |
|
CrB .5 .5 .5 .0032 |
|
O .26207 .26207 .26207 .0043 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
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Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
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Sample: Fe2-55 |
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_database_code_amcsd 0008914 |
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8.3613 8.3613 8.3613 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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FeA .125 .125 .125 .67 .0060 |
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MgA .125 .125 .125 .33 .0060 |
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CrB .5 .5 .5 .0036 |
|
O .26219 .26219 .26219 .0046 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
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Sample: Fe2-70 |
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_database_code_amcsd 0008915 |
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8.3672 8.3672 8.3672 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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FeA .125 .125 .125 .76 .0066 |
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MgA .125 .125 .125 .24 .0066 |
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CrB .5 .5 .5 .0036 |
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O .26224 .26224 .26224 .0047 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
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Sample: Fe2-80 |
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_database_code_amcsd 0008916 |
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8.3710 8.3710 8.3710 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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FeA .125 .125 .125 .87 .0069 |
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MgA .125 .125 .125 .13 .0069 |
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CrB .5 .5 .5 .0038 |
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O .26256 .26256 .26256 .0047 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
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Sample: Fe2-90 |
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_database_code_amcsd 0008917 |
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8.3739 8.3739 8.3739 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z occ Uiso |
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FeA .125 .125 .125 .91 .0055 |
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MgA .125 .125 .125 .09 .0055 |
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CrB .5 .5 .5 .0029 |
|
O .26271 .26271 .26271 .0040 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Chromite |
|
Lenaz D, Skogby H, Princivalle F, Halenius U |
| |
Physics and Chemistry of Minerals 31 (2004) 633-642 |
|
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series |
|
Sample: Fe2- |
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_database_code_amcsd 0008918 |
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8.3765 8.3765 8.3765 90 90 90 *Fd-3m |
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.125 .125 .125 |
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atom x y z Uiso |
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FeA .125 .125 .125 .0061 |
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CrB .5 .5 .5 .0034 |
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O .26265 .26265 .26265 .0043 |
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|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Oxyplumboromeite |
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Halenius U, Bosi F |
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Mineralogical Magazine 77 (2013) 2931-2939 |
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Oxyplumboromeite, Pb2Sb2O7, a new mineral species of the pyrochlore supergroup |
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from Harstigen mine, Varmland, Sweden |
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Locality: Harstigen mine, Varmland, Sweden |
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_database_code_amcsd 0019970 |
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10.3783 10.3783 10.3783 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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PbA .5 .5 .5 .460 .0190 .0190 .0190 .0190 -.00324 -.00324 -.00324 |
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CaA .5 .5 .5 .435 .0190 .0190 .0190 .0190 -.00324 -.00324 -.00324 |
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MnA .5 .5 .5 .045 .0190 .0190 .0190 .0190 -.00324 -.00324 -.00324 |
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SrA .5 .5 .5 .005 .0190 .0190 .0190 .0190 -.00324 -.00324 -.00324 |
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NaA .5 .5 .5 .025 .0190 .0190 .0190 .0190 -.00324 -.00324 -.00324 |
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SbB 0 0 0 .865 .0083 .0083 .0083 .0083 -.00065 -.00065 -.00065 |
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Fe3+B 0 0 0 .135 .0083 .0083 .0083 .0083 -.00065 -.00065 -.00065 |
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O1 .3228 .125 .125 .0096 .011 .0091 .0091 0 0 .0043 |
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O2 .375 .375 .375 .030 .030 .030 .030 0 0 0 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Gahnite |
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D'Ippolito V, Andreozzi G B, Bosi F, Halenius U, Mantovani L, Bersani D, Fregola R A |
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Mineralogical Magazine 77 (2013) 2941-2953 |
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Crystallographic and spectroscopic characterization of a natural Zn-rich spinel |
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approaching the endmember gahnite (ZnAl2O4) composition |
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Locality: Jemaa, Kaduna State, Nigeria |
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_database_code_amcsd 0019968 |
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8.0850 8.0850 8.0850 90 90 90 *Fd3m |
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.125 .125 .125 |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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AlM .5 .5 .5 .980 .00415 .00415 .00415 -.00035 -.00035 -.00035 |
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Fe2+M .5 .5 .5 .015 .00415 .00415 .00415 -.00035 -.00035 -.00035 |
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Fe3+M .5 .5 .5 .005 .00415 .00415 .00415 -.00035 -.00035 -.00035 |
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ZnT .125 .125 .125 .94 .00487 .00487 .00487 0 0 0 |
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Fe2+T .125 .125 .125 .03 .00487 .00487 .00487 0 0 0 |
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AlT .125 .125 .125 .03 .00487 .00487 .00487 0 0 0 |
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O .26414 .26414 .26414 .00452 .00452 .00452 -.00026 -.00026 -.00026 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Gatedalite |
| |
Halenius U, Bosi F |
| |
Mineralogical Magazine 79 (2015) 625-634 |
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Gatedalite, Zr(Mn2+2Mn3+4)SiO12, a new mineral species of the braunite |
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group from Langban, Sweden |
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Locality: Langban deposit, Langban, Sweden |
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_database_code_amcsd 0020385 |
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9.4668 9.4668 18.8701 90 90 90 *I4_1/acd |
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0 -.25 .125 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zr1 0 .25 .125 .49 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Mn1 0 .25 .125 .40 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Mg1 0 .25 .125 .07 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Ca1 0 .25 .125 .02 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Zn1 0 .25 .125 .01 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Ce1 0 .25 .125 .01 .01083 .01221 .01221 .0081 -.00546 0 0 |
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Mn3+2 0 0 0 .96 .00999 .01020 .01138 .0084 -.00289 -.00112 .00136 |
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Mn2+2 0 0 0 .01 .00999 .01020 .01138 .0084 -.00289 -.00112 .00136 |
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Mg2 0 0 0 .025 .00999 .01020 .01138 .0084 -.00289 -.00112 .00136 |
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Al2 0 0 0 .005 .00999 .01020 .01138 .0084 -.00289 -.00112 .00136 |
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Mn3+3 .25 .21715 0 .445 .00958 .01018 .00998 .0086 0 .00147 0 |
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Fe3 .25 .21715 0 .29 .00958 .01018 .00998 .0086 0 .00147 0 |
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Mn2+3 .25 .21715 0 .17 .00958 .01018 .00998 .0086 0 .00147 0 |
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Mg3 .25 .21715 0 .095 .00958 .01018 .00998 .0086 0 .00147 0 |
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Mn3+4 .23539 .48539 .125 .815 .00984 .01062 .01062 .0083 -.00049 .00047 -.00047 |
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Mn2+4 .23539 .48539 .125 .10 .00984 .01062 .01062 .0083 -.00049 .00047 -.00047 |
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Mg4 .23539 .48539 .125 .085 .00984 .01062 .01062 .0083 -.00049 .00047 -.00047 |
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Si 0 .25 .375 .0079 .0075 .0075 .0088 0 0 0 |
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O1 .14641 .85765 .94603 .0156 .0173 .0136 .0158 -.0024 -.0038 .0001 |
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O2 .13889 .07817 .05840 .0175 .0238 .0170 .0117 -.0055 -.0053 .0008 |
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O3 .08203 .13707 .92473 .0152 .0166 .0147 .0144 .0017 -.0017 .0016 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Graeserite |
| |
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F |
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Mineralogical Magazine 84 (2020) 766-777 |
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Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy: |
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occurrence and crystal-chemistry |
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Note: Sample G |
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Locality: Monte Arsiccio mine, Apuan Alps, Italy |
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_database_code_amcsd 0020900 |
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5.0275 14.2668 7.1663 90 105.123 90 C2/m |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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TiM1 0 .5 .5 .83 .01097 .0088 .0087 .0138 .000 .00018 .000 |
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FeM1 0 .5 .5 .17 .01097 .0088 .0087 .0138 .000 .00018 .000 |
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TiM2 -.5 .61941 .5 .584 .00841 .00804 .00897 .00818 .000 .00201 .000 |
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FeM2 -.5 .61941 .5 .416 .00841 .00804 .00897 .00818 .000 .00201 .000 |
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TiM3 -.37935 .80937 .81408 .587 .00844 .00833 .00952 .00780 .00090 .00267 .00185 |
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FeM3 -.37935 .80937 .81408 .413 .00844 .00833 .00952 .00780 .00090 .00267 .00185 |
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As -.24326 .5 .91447 .484 .01147 .0185 .0080 .0063 .000 .00049 .000 |
|
Sb -.24326 .5 .91447 .016 .01147 .0185 .0080 .0063 .000 .00049 .000 |
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O1 -.2695 .90220 .66086 .0106 .0113 .0091 .0108 .0001 .0019 .0017 |
|
O2 -.2676 .70296 .67771 .0107 .0107 .0116 .0095 .0008 .0023 -.0006 |
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O3 -.5 .71360 0 .0086 .0084 .0105 .0072 .000 .0025 .000 |
|
O4 -.5 .90412 0 .0144 .0168 .0086 .0168 .000 .0028 .000 |
|
O5 -.2771 .5 .6473 .0111 .0117 .0113 .0117 .000 .0058 .000 |
|
Ba1 -.5 .5 0 .232 .0099 |
|
Pb2 -.4583 .5 .9395 .0444 .0220 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Graeserite |
| |
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F |
| |
Mineralogical Magazine 84 (2020) 766-777 |
|
Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy: |
|
occurrence and crystal-chemistry |
|
Note: Sample F |
|
Locality: Monte Arsiccio mine, Apuan Alps, Italy |
|
_database_code_amcsd 0020901 |
|
5.0225 14.3114 7.1743 90 104.878 90 C2/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
TiM1 0 .5 .5 .0102 .0096 .0073 .0128 .000 .0012 .000 |
|
TiM2 -.5 .61918 .5 .71 .0086 .0064 .0083 .0110 .000 .0017 .000 |
|
FeM2 -.5 .61918 .5 .29 .0086 .0064 .0083 .0110 .000 .0017 .000 |
|
TiM3 -.3810 .80959 .81403 .91 .0087 .0074 .0090 .0095 .0015 .0019 .0027 |
|
FeM3 -.3810 .80959 .81403 .09 .0087 .0074 .0090 .0095 .0015 .0019 .0027 |
|
As -.253 .5 .914 .345 .012 .022 .0071 .006 .000 .003 .000 |
|
Sb -.306 .5 .930 .155 .012 .022 .0071 .006 .000 .003 .000 |
|
O1 -.2712 .9021 .6618 .0157 .018 .012 .017 -.001 .004 .002 |
|
O2 -.2674 .7034 .6785 .0141 .010 .016 .016 .002 .002 .001 |
|
O3 -.5 .7122 0 .0120 .017 .008 .011 .000 .003 .000 |
|
O4 -.5 .9017 0 .0161 .017 .008 .024 .000 .007 .000 |
|
O5 -.2801 .5 .6486 .0172 .018 .018 .017 .000 .008 .000 |
|
Ba -.493 .5 -.0123 .116 .0096 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Derbylite |
|
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F |
| |
Mineralogical Magazine 84 (2020) 766-777 |
|
Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy: |
|
occurrence and crystal-chemistry |
|
Locality: Monte Arsiccio mine, Apuan Alps, Italy |
|
_database_code_amcsd 0020902 |
|
7.1690 14.3515 4.9867 90 104.820 90 P2_1/m |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
TiM1 .49648 .25 .74815 .32 .00760 .0082 .0075 .0073 .000 .0024 .000 |
|
FeM1 .49648 .25 .74815 .68 .00760 .0082 .0075 .0073 .000 .0024 .000 |
|
FeM2 .50351 .13033 .24692 .00774 .0076 .0085 .0073 -.00002 .00212 -.00041 |
|
FeM3 .81023 .05935 .86972 .297 .00704 .0071 .0075 .0069 .00140 .00259 .00049 |
|
TiM3 .81023 .05935 .86972 .703 .00704 .0071 .0075 .0069 .00140 .00259 .00049 |
|
FeM4 .81636 -.06277 .37392 .327 .00719 .0074 .0081 .0065 -.00154 .00249 -.00058 |
|
TiM4 .81636 -.06277 .37392 .673 .00719 .0074 .0081 .0065 -.00154 .00249 -.00058 |
|
SbA .07554 .25 .04451 .7539 .01080 .00699 .00761 .0169 .000 .00137 .000 |
|
SbB .9223 .25 .4570 .2461 .01080 .00699 .00761 .0169 .000 .00137 .000 |
|
O1 .3468 .25 .0296 .0088 .0072 .0104 .0096 .000 .0037 .000 |
|
O2 .6800 -.04488 -.0090 .0069 .0071 .0068 .0068 -.0011 .0018 .0007 |
|
O3 .6628 .15142 -.0297 .0089 .0112 .0075 .0082 .0018 .0029 -.0005 |
|
O4 .0014 .15077 .7598 .0092 .0089 .0073 .0123 -.0005 .0043 -.0013 |
|
O5 .0004 .03653 .2507 .0059 .0056 .0081 .0041 -.0002 .0011 .0004 |
|
O6 .6821 .04397 .4884 .0072 .0071 .0080 .0065 .0019 .0016 -.0003 |
|
O7 .3342 .15141 .5183 .0088 .0090 .0081 .0091 -.0018 .0022 .0001 |
|
OH8 .6437 .25 .4576 .0085 .0064 .0099 .0100 .000 .0034 .000 |
|
Ba .0005 .25 .2475 .0446 .0114 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Scordariite |
| |
Biagioni C, Bindi L, Mauro D, Halenius, U |
| |
Minerals 9 (2019) 702 |
|
Crystal chemistry of sulfates from the Apuan Alps (Tuscany, Italy). |
|
V. Scordariite, K8(Fe3+0.67[]0.33)[Fe3+3O(SO4)6(H2O)3]2(H2O)11: |
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A new metavoltine-related mineral |
|
Locality: Monte Arsiccio mine, Apuan Alps, Italy |
|
_database_code_amcsd 0020908 |
|
9.7583 9.7583 53.687 90 90 120 R-3 |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
K1 0 0 .5 .0431 .0383 .0383 .053 .0192 .000 .000 |
|
K2 0 0 .67094 .0343 .0364 .0364 .0300 .0182 .000 .000 |
|
K3 0 0 .25116 .0396 .0381 .0381 .0427 .0191 .000 .000 |
|
K4 .2552 .0063 .14591 .4167 .0465 .074 .035 .032 .029 -.006 -.0014 |
|
Na4 0 0 .1749 .25 .0465 .074 .035 .032 .029 -.006 -.0014 |
|
Fe1 .16140 .45181 .07854 .0164 .0128 .0128 .0229 .0060 .0027 .0002 |
|
Fe2 0 0 0 .660 .0190 .0179 .0179 .0214 .0089 .000 .000 |
|
S1 .02166 .6090 .11696 .0204 .0159 .0282 .0196 .0130 .0023 -.0015 |
|
S2 .02118 .60291 .04015 .0189 .0163 .0204 .0212 .0102 -.0033 -.0015 |
|
O1 .2342 .3909 .10990 .0336 .026 .037 .038 .016 .011 .021 |
|
O2 .0132 .4877 .09922 .0252 .016 .020 .035 .0059 .0044 -.0046 |
|
O3 .0473 .5717 .14198 .0448 .047 .066 .026 .032 -.005 .003 |
|
O4 .3893 .2635 .11451 .0331 .044 .023 .039 .022 .002 .007 |
|
O5 .2636 .3570 .05845 .0270 .021 .017 .042 .0085 .012 -.0004 |
|
O6 .0767 .4898 .04637 .0282 .036 .026 .028 .020 -.012 -.0088 |
|
O7 .4714 .3235 .04257 .0386 .030 .034 .063 .025 .010 .005 |
|
O8 .0768 .6665 .01534 .0495 .070 .066 .030 .047 .013 .012 |
|
O9 0 0 .58722 .0154 .014 .014 .018 .0071 .000 .000 |
|
Wat1 .274 .0594 .1544 .5 .0465 .074 .035 .032 .029 -.006 -.0014 |
|
OW2 .2495 .0313 .07737 .0388 .049 .028 .050 .027 -.017 -.014 |
|
OW3 .1826 .0096 .02341 .0290 .020 .023 .041 .008 .000 .013 |
|
Wat4 0 0 .1172 .142 .074 .074 .28 .037 .000 .000 |
|
H21 .261 .074 .0614 .06 |
|
H22 .246 .077 .0920 .05 |
|
H31 .160 .037 .0387 .10 |
|
H32 .171 -.086 .028 .08 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
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Total number of retrieved datasets: 