|
Bridgmanite |
| |
Horiuchi H, Ito E, Weidner D J |
 |
American Mineralogist 72 (1987) 357-360 |
|
Perovskite-type MgSiO3: Single-crystal X-ray diffraction study |
|
Locality: synthetic |
|
_database_code_amcsd 0001071 |
|
4.7754 4.9292 6.8969 90 90 90 Pbnm |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg .5141 .5560 .25 .00480 .00459 .00257 .00044 0 0 |
|
Si .5 0 .5 .00296 .00298 .00100 -.00004 .00002 -.00009 |
|
O1 .1028 .4660 .25 .00376 .00472 .00090 .00011 0 0 |
|
O2 .1961 .2014 .5531 .00372 .00365 .00179 .00070 .00029 .00048 |
|
|
| Download AMC data (View Text File)
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| |
|
Vermiculite |
 |
Haase D J, Weiss E J, Steinfink H |
|
American Mineralogist 48 (1963) 261-270 |
|
The crystal structure of a hexamethylene-diamine-vermiculite complex |
|
_database_code_amcsd 0000122 |
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5.33 9.18 17.12 90 97.0 90 C2 |
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atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .333 0 |
|
Mg3 0 .667 0 |
|
Si1 .3967 .9920 .1607 |
|
Si2 .3967 .3330 .1607 |
|
Ob .3579 .9920 .0624 |
|
Ob .3579 .3480 .0624 |
|
Ob .3579 .6617 .0624 |
|
O1 .4322 .1775 .1775 |
|
O2 .1482 .4040 .1960 |
|
O3 .1482 .9290 .1960 |
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N1 .3200 .1600 .3300 |
|
C1 .1500 .1875 .3925 |
|
C2 .1300 .3475 .4035 |
|
C3 -.0400 .3750 .4690 |
|
C4 -.0600 .5350 .4800 |
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C5 -.2300 .5625 .5455 |
|
C6 .75 .7225 .5565 |
|
N2 -.4200 .75 .6190 |
|
|
| Download AMC data (View Text File)
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| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 1 atm |
|
_database_code_amcsd 0000789 |
|
4.916 4.916 5.4054 90 90 120 *P3_221 |
|
0 0 .666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4697 0 0 .0093 .0078 .0049 .0039 -.00001 -.00002 |
|
O .4135 .2669 .1191 .0190 .0144 .0083 .0106 -.00250 -.0035 |
|
|
| Download AMC data (View Text File)
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| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 20.7 kbar |
|
_database_code_amcsd 0000790 |
|
4.8362 4.8362 5.3439 90 90 120 *P3_221 |
|
0 0 .666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4630 0 0 .0070 .0057 .0035 .0029 .0002 .0004 |
|
O .4111 .2795 .1095 .0148 .0108 .0076 .0075 -.0034 -.0029 |
|
|
| Download AMC data (View Text File)
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| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 37.6 kbar |
|
_database_code_amcsd 0000791 |
|
4.7736 4.7736 5.301 90 90 120 *P3_221 |
|
0 0 .666666667 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4581 0 0 0.0079 0.0068 0.0035 0.0034 -0.0005 -0.0010 |
|
O .4079 .2867 .1039 0.0155 0.0123 0.0069 0.0075 -0.0040 -0.0032 |
|
|
| Download AMC data (View Text File)
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| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 48.6 kbar |
|
_database_code_amcsd 0000792 |
|
4.739 4.739 5.279 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4551 0 0 0.0087 0.0070 0.0039 0.0035 -0.0003 -0.0006 |
|
O .4061 .2912 .1012 0.0150 0.0128 0.0065 0.0078 -0.0042 -0.0031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 55.8 kbar |
|
_database_code_amcsd 0000793 |
|
4.722 4.722 5.267 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4537 0 0 0.0082 0.0074 0.0036 0.0037 -0.0002 -0.0004 |
|
O .4047 .2926 .0998 0.0153 0.0117 0.0062 0.0079 -0.0032 -0.0030 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Quartz |
|
Levien L, Prewitt C T, Weidner D J |
|
American Mineralogist 65 (1980) 920-930 |
|
Structure and elastic properties of quartz at pressure |
|
P = 61.4 kbar |
|
_database_code_amcsd 0000794 |
|
4.702 4.702 5.256 90 90 120 *P3_221 |
|
0 0 .666666667 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Si .4526 0 0 0.0084 0.0069 0.0039 0.0035 -0.0002 -0.0004 |
|
O .4034 .2952 .0987 0.0148 0.0121 0.0064 0.0080 -0.0027 -0.0026 |
|
|
| Download AMC data (View Text File)
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| |
|
Kanonaite |
|
Weiss Z, Bailey S W, Rieder M |
|
American Mineralogist 66 (1981) 561-567 |
|
Refinement of the crystal structure of kanonaite, (Mn,Al)(Al,Mn)O[SiO4] |
|
_database_code_amcsd 0000833 |
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7.959 8.047 5.616 90 90 90 Pnnm |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mn1 0 0 .2429 .74 0.0033 0.0025 0.0055 0.0005 0 0 |
|
Al1 0 0 .2429 .26 0.0033 0.0025 0.0055 0.0005 0 0 |
|
Mn2 -.1252 .3630 0 .12 0.0036 0.0037 0.0084 -.0001 0 0 |
|
Al2 -.1252 .3630 0 .88 0.0036 0.0037 0.0084 -.0001 0 0 |
|
Si1 .2492 .2549 0 0.0025 0.0021 0.0055 0.0003 0 0 |
|
O1 .0743 -.1369 0 0.0039 0.0029 0.0068 0.0001 0 0 |
|
O2 .4243 .3626 0 0.0031 0.0038 0.0075 0.0001 0 0 |
|
O3 .1042 .3989 0 0.0025 0.0024 0.0099 0.0001 0 0 |
|
O4 .2430 .1413 .2383 0.0044 0.0035 0.0072 0.0001 -.0006 0.0006 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
MgSiO3 |
| |
Angel R J, Finger L W, Hazen R M, Kanzaki M, Weidner D J, Liebermann R C, Veblen D R |
|
American Mineralogist 74 (1989) 509-512 |
|
Structure and twinning of single-crystal MgSiO3 garnet synthesized at 17 GPa and 1800 C |
|
Note: majoritic or majorite-like |
|
_database_code_amcsd 0001231 |
|
11.501 11.501 11.480 90 90 90 *I4_1/a |
|
.5 .25 .125 |
|
atom x y z occ Biso |
|
MgD1 .1253 .0112 .2587 1.33 |
|
MgD2 0 .25 .6258 1.54 |
|
MgOc1 0 0 .5 .8 .22 |
|
SiOc1 0 0 .5 .2 .22 |
|
MgOc2 0 0 0 .2 .22 |
|
SiOc2 0 0 0 .8 .22 |
|
SiT1 0 .25 .3750 1.03 |
|
SiT2 0 .25 .8750 .37 |
|
SiT3 .1249 .0065 .7544 .53 |
|
O1 .0282 .0550 .6633 .88 |
|
O2 .0380 -.0471 .8562 1.31 |
|
O3 .2195 .1023 .8021 1.28 |
|
O4 .2150 -.0894 .7000 .99 |
|
O5 -.0588 .1617 .4680 .89 |
|
O6 -.1040 .2080 .7851 1.01 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
K2Al2Si3O10*KCl |
| |
Ghose S, Yang H, Weidner J R |
|
American Mineralogist 75 (1990) 947-950 |
|
Crystal growth and structure of K2Al2Si3O10*KCl: A new anhydrous zeolite-type |
|
phase with the edingtonite framework |
|
_database_code_amcsd 0001317 |
|
9.7553 9.7553 6.4877 90 90 90 P-42_1m |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Al1 0 0 0 .20 0.0031 0.0021 0.0042 0 0 0 |
|
Si1 0 0 0 .80 0.0031 0.0021 0.0042 0 0 0 |
|
Al2 .1524 .1157 .6213 .45 0.0029 0.0030 0.0050 -.0005 -.0004 0.0002 |
|
Si2 .1524 .1157 .6213 .55 0.0029 0.0030 0.0050 -.0005 -.0004 0.0002 |
|
Cl .5 0 .0478 0.0148 0.0148 0.0156 0.0046 0 0 |
|
K1 .5 0 .5450 0.0065 0.0065 0.0172 0.0024 0 0 |
|
K2 .2598 .2402 .1226 0.0152 0.0152 0.0088 -.0106 0.0012 -.0012 |
|
O1 .2985 .2015 .6234 0.0042 0.0042 0.0105 0.0006 -.0007 0.0007 |
|
O2 .0445 .1900 .4524 0.0043 0.0054 0.0070 -.0001 -.0001 0.0004 |
|
O3 .0818 .1123 .8589 0.0051 0.0045 0.0081 -.0012 0.0008 -.0001 |
|
|
| Download AMC data (View Text File)
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| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 0.4 GPa |
|
_database_code_amcsd 0001637 |
|
3.1382 3.1382 4.713 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .005 |
|
O 1/3 2/3 .214 .005 |
|
D .367 .734 .412 .333 .017 |
|
|
| Download AMC data (View Text File)
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| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 1.9 GPa |
|
_database_code_amcsd 0001638 |
|
3.1167 3.1167 4.630 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .007 |
|
O 1/3 2/3 .219 .007 |
|
D .373 .746 .417 .333 .013 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 5.4 GPa |
|
_database_code_amcsd 0001639 |
|
3.0728 3.0728 4.496 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .010 |
|
O 1/3 2/3 .229 .010 |
|
D .389 .778 .435 .333 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Brucite |
|
Parise J B, Leinenweber K, Weidner D J, Tan K, Von Dreele R B |
|
American Mineralogist 79 (1994) 193-196 |
|
Pressure-induced H bonding: Neutron diffraction study of brucite, Mg(OD)2, to |
|
9.3 GPa |
|
P = 9.3 GPa |
|
_database_code_amcsd 0001640 |
|
3.0365 3.0365 4.403 90 90 120 P-3m1 |
|
atom x y z occ Uiso |
|
Mg 0 0 0 .010 |
|
O 1/3 2/3 .232 .010 |
|
D .402 .804 .449 .333 .010 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Neighborite |
|
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
|
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = room pressure |
|
_database_code_amcsd 0001664 |
|
5.3603 5.4884 7.666 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9851 .0455 .25 .042 |
|
Mg 0 .5 0 .026 |
|
F1 .088 .474 .25 .033 |
|
F2 .7022 .2946 .0480 .032 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Neighborite |
|
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
|
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = 4.9 GPa |
|
_database_code_amcsd 0001665 |
|
5.2386 5.3796 7.5052 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9824 .0473 .25 .046 |
|
Mg 0 .5 0 .034 |
|
F1 .097 .469 .25 .040 |
|
F2 .7006 .2970 .0498 .031 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Neighborite |
|
Zhao Y S, Parise J B, Wang Y, Kusaba K, Vaughan M T, Weidner D J, |
|
Kikegawa T, Chen J, Shimomura O |
|
American Mineralogist 79 (1994) 615-621 |
|
High-pressure crystal chemistry of neighborite, NaMgF3: an angle-dispersive |
|
diffraction study using monochromatic synchrotron X-radiation |
|
P = room pressure following decompression |
|
_database_code_amcsd 0001666 |
|
5.3609 5.4828 7.667 90 90 90 Pbnm |
|
atom x y z Uiso |
|
Na .9860 .0422 .25 .041 |
|
Mg 0 .5 0 .031 |
|
F1 .0912 .4711 .25 .035 |
|
F2 .7052 .2943 .0455 .027 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: Room pressure, 23 C, (800 C quenched) |
|
_database_code_amcsd 0001846 |
|
4.7362 10.1682 5.9401 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .742 .015 |
|
Mg1 0 0 0 .258 .015 |
|
Ni2 .9898 .2752 .25 .258 .015 |
|
Mg2 .9898 .2752 .25 .742 .015 |
|
Si .4256 .0932 .25 .017 |
|
O1 .7719 .0916 .25 .009 |
|
O2 .2208 .4447 .25 .009 |
|
O3 .2768 .1640 .0319 .009 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 40 min |
|
_database_code_amcsd 0001847 |
|
4.7325 10.1454 5.9313 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .754 .017 |
|
Mg1 0 0 0 .246 .017 |
|
Ni2 .9873 .2760 .25 .246 .017 |
|
Mg2 .9873 .2760 .25 .754 .017 |
|
Si .4268 .0940 .25 .011 |
|
O1 .7719 .0884 .25 .007 |
|
O2 .2254 .4469 .25 .007 |
|
O3 .2814 .1613 .0346 .007 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 63 min |
|
_database_code_amcsd 0001848 |
|
4.7330 10.1452 5.9303 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .757 .017 |
|
Mg1 0 0 0 .243 .017 |
|
Ni2 .9879 .2757 .25 .243 .017 |
|
Mg2 .9879 .2757 .25 .757 .017 |
|
Si .4269 .0945 .25 .013 |
|
O1 .7722 .0885 .25 .004 |
|
O2 .2235 .4442 .25 .004 |
|
O3 .2796 .1636 .0343 .004 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Liebenbergite |
|
Chen J, Li R, Parise J B, Weidner D J |
|
American Mineralogist 81 (1996) 1519-1522 |
|
Pressure-induced ordering in (Ni,Mg)2SiO4 olivine |
|
Sample: 4 GPa and 800 C, 109 min |
|
_database_code_amcsd 0001849 |
|
4.7322 10.1453 5.9309 90 90 90 Pbnm |
|
atom x y z occ Uiso |
|
Ni1 0 0 0 .762 .016 |
|
Mg1 0 0 0 .238 .016 |
|
Ni2 .9892 .2762 .25 .238 .016 |
|
Mg2 .9892 .2762 .25 .762 .016 |
|
Si .4260 .0939 .25 .017 |
|
O1 .7687 .0890 .25 .010 |
|
O2 .2259 .4450 .25 .010 |
|
O3 .2804 .1626 .0326 .010 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = .001 kbar, crystal 1 |
|
_database_code_amcsd 0002202 |
|
5.486 9.506 10.818 90 99.67 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0221 |
|
Fe1 0 0 .5 .0110 |
|
Fe2 0 .3323 .5 .0099 |
|
Si .0797 .1666 .2384 .76 .0111 |
|
Fe .0797 .1666 .2384 .23 .0111 |
|
Al .0797 .1666 .2384 .01 .0111 |
|
O1 .0588 0 .1836 .029 |
|
O2 .3117 .2496 .1824 .029 |
|
O3 .1325 .1664 .3958 .0123 |
|
O4 .1322 .5 .4018 .012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = 39.4 kbar, crystal 1 |
|
_database_code_amcsd 0002203 |
|
5.444 9.439 10.185 90 100.2 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0165 |
|
Fe1 0 0 .5 .010 |
|
Fe2 0 .3327 .5 .0099 |
|
Si .0753 .1666 .2252 .76 .0121 |
|
Fe .0753 .1666 .2252 .23 .0121 |
|
Al .0753 .1666 .2252 .01 .0121 |
|
O1 .061 0 .173 .034 |
|
O2 .306 .249 .169 .030 |
|
O3 .131 .167 .394 .015 |
|
O4 .131 .5 .392 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, crystal 2 |
|
_database_code_amcsd 0002204 |
|
5.480 9.498 10.820 90 99.76 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0209 |
|
Fe1 0 0 .5 .0088 |
|
Fe2 0 .33192 .5 .0090 |
|
Si .0796 .16662 .23820 .76 .0099 |
|
Fe .0796 .16662 .23820 .23 .0099 |
|
Al .0796 .16662 .23820 .01 .0099 |
|
O1 .0610 0 .1838 .0272 |
|
O2 .3119 .2501 .1844 .0287 |
|
O3 .1326 .1662 .3962 .0118 |
|
O4 .1325 .5 .4015 .0115 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 296 deg C, crystal 2 |
|
_database_code_amcsd 0002205 |
|
5.480 9.500 10.907 90 99.60 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0410 |
|
Fe1 0 0 .5 .0195 |
|
Fe2 0 .3319 .5 .0202 |
|
Si .0793 .1662 .2393 .76 .0184 |
|
Fe .0793 .1662 .2393 .23 .0184 |
|
Al .0793 .1662 .2393 .01 .0184 |
|
O1 .0615 0 .1849 .042 |
|
O2 .3146 .2503 .1864 .041 |
|
O3 .1325 .1667 .3965 .021 |
|
O4 .1325 .5 .4008 .025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 435 deg C, crystal 2 |
|
_database_code_amcsd 0002206 |
|
5.476 9.502 10.954 90 99.54 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0495 |
|
Fe1 0 0 .5 .0251 |
|
Fe2 0 .3326 .5 .0249 |
|
Si .0793 .1667 .2398 .76 .0229 |
|
Fe .0793 .1667 .2398 .23 .0229 |
|
Al .0793 .1667 .2398 .01 .0229 |
|
O1 .0633 0 .1870 .052 |
|
O2 .3128 .2512 .1865 .047 |
|
O3 .1303 .1672 .3961 .024 |
|
O4 .1348 .5 .4016 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetra-ferri-annite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C after heating, crystal 2 |
|
_database_code_amcsd 0002207 |
|
5.452 9.448 10.786 90 99.77 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0243 |
|
Fe1 0 0 .5 .0148 |
|
Fe2 0 .3393 .5 .0151 |
|
Si .0797 .1677 .2367 .76 .0142 |
|
Fe .0797 .1677 .2367 .23 .0142 |
|
Al .0797 .1677 .2367 .01 .0142 |
|
O1 .0588 0 .1843 .032 |
|
O2 .3130 .2483 .1812 .0324 |
|
O3 .1337 .1719 .3961 .0161 |
|
O4 .1373 .5 .4059 .0166 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = .001 kbar, crystal 1 |
|
_database_code_amcsd 0002208 |
|
5.486 9.506 10.818 90 99.67 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0221 |
|
Fe1 0 0 .5 .0110 |
|
Fe2 0 .3323 .5 .0099 |
|
Si .0797 .1666 .2384 .76 .0111 |
|
Fe .0797 .1666 .2384 .23 .0111 |
|
Al .0797 .1666 .2384 .01 .0111 |
|
O1 .0588 0 .1836 .029 |
|
O2 .3117 .2496 .1824 .029 |
|
O3 .1325 .1664 .3958 .0123 |
|
O4 .1322 .5 .4018 .012 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, P = 39.4 kbar, crystal 1 |
|
_database_code_amcsd 0002209 |
|
5.444 9.439 10.185 90 100.2 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0165 |
|
Fe1 0 0 .5 .010 |
|
Fe2 0 .3327 .5 .0099 |
|
Si .0753 .1666 .2252 .76 .0121 |
|
Fe .0753 .1666 .2252 .23 .0121 |
|
Al .0753 .1666 .2252 .01 .0121 |
|
O1 .061 0 .173 .034 |
|
O2 .306 .249 .169 .030 |
|
O3 .131 .167 .394 .015 |
|
O4 .131 .5 .392 .010 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C, crystal 2 |
|
_database_code_amcsd 0002210 |
|
5.480 9.498 10.820 90 99.76 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0209 |
|
Fe1 0 0 .5 .0088 |
|
Fe2 0 .33192 .5 .0090 |
|
Si .0796 .16662 .23820 .76 .0099 |
|
Fe .0796 .16662 .23820 .23 .0099 |
|
Al .0796 .16662 .23820 .01 .0099 |
|
O1 .0610 0 .1838 .0272 |
|
O2 .3119 .2501 .1844 .0287 |
|
O3 .1326 .1662 .3962 .0118 |
|
O4 .1325 .5 .4015 .0115 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 296 deg C, crystal 2 |
|
_database_code_amcsd 0002211 |
|
5.480 9.500 10.907 90 99.60 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0410 |
|
Fe1 0 0 .5 .0195 |
|
Fe2 0 .3319 .5 .0202 |
|
Si .0793 .1662 .2393 .76 .0184 |
|
Fe .0793 .1662 .2393 .23 .0184 |
|
Al .0793 .1662 .2393 .01 .0184 |
|
O1 .0615 0 .1849 .042 |
|
O2 .3146 .2503 .1864 .041 |
|
O3 .1325 .1667 .3965 .021 |
|
O4 .1325 .5 .4008 .025 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 435 deg C, crystal 2 |
|
_database_code_amcsd 0002212 |
|
5.476 9.502 10.954 90 99.54 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0495 |
|
Fe1 0 0 .5 .0251 |
|
Fe2 0 .3326 .5 .0249 |
|
Si .0793 .1667 .2398 .76 .0229 |
|
Fe .0793 .1667 .2398 .23 .0229 |
|
Al .0793 .1667 .2398 .01 .0229 |
|
O1 .0633 0 .1870 .052 |
|
O2 .3128 .2512 .1865 .047 |
|
O3 .1303 .1672 .3961 .024 |
|
O4 .1348 .5 .4016 .030 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Tetraferriannite |
| |
Comodi P, Zanazzi P F, Weiss Z, Rieder M, Drabek M |
|
American Mineralogist 84 (1999) 325-332 |
|
"Cs-tetra-ferri-annite:" High-pressure and high-temperature behavior of a |
|
potential nuclear waste disposal phase |
|
T = 23 deg C after heating, crystal 2 |
|
_database_code_amcsd 0002213 |
|
5.452 9.448 10.786 90 99.77 90 C2/m |
|
atom x y z occ Uiso |
|
Cs 0 .5 0 .89 .0243 |
|
Fe1 0 0 .5 .0148 |
|
Fe2 0 .3393 .5 .0151 |
|
Si .0797 .1677 .2367 .76 .0142 |
|
Fe .0797 .1677 .2367 .23 .0142 |
|
Al .0797 .1677 .2367 .01 .0142 |
|
O1 .0588 0 .1843 .032 |
|
O2 .3130 .2483 .1812 .0324 |
|
O3 .1337 .1719 .3961 .0161 |
|
O4 .1373 .5 .4059 .0166 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 0.00 GPa, X = .00 |
|
_database_code_amcsd 0002439 |
|
5.6978 11.4620 8.2571 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9698 |
|
Mg3 .25 .1269 .25 |
|
Si 0 .1199 .6165 |
|
O1 0 .25 .2182 |
|
O2 0 .25 .7157 |
|
O3 0 .9898 .2565 |
|
O4 .2601 .1226 .9931 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 2.72 GPa, X = .00 |
|
_database_code_amcsd 0002440 |
|
5.6731 11.4114 8.2067 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9708 |
|
Mg3 .25 .1274 .25 |
|
Si 0 .1201 .6170 |
|
O1 0 .25 .2197 |
|
O2 0 .25 .7162 |
|
O3 0 .9890 .2557 |
|
O4 .2597 .1216 .9928 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 5.23 GPa, X = .00 |
|
_database_code_amcsd 0002441 |
|
5.6515 11.3688 8.1630 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9711 |
|
Mg3 .25 .1273 .25 |
|
Si 0 .1199 .6170 |
|
O1 0 .25 .2204 |
|
O2 0 .25 .7184 |
|
O3 0 .9900 .2549 |
|
O4 .2601 .1226 .9927 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 6.80 GPa, X = .00 |
|
_database_code_amcsd 0002442 |
|
5.6390 11.3432 8.1389 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9715 |
|
Mg3 .25 .1273 .25 |
|
Si 0 .1199 .6173 |
|
O1 0 .25 .2203 |
|
O2 0 .25 .7173 |
|
O3 0 .9905 .2546 |
|
O4 .2596 .1221 .9929 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 8.49 GPa, X = .00 |
|
_database_code_amcsd 0002443 |
|
5.6261 11.3158 8.1132 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9713 |
|
Mg3 .25 .1275 .25 |
|
Si 0 .1199 .6173 |
|
O1 0 .25 .2208 |
|
O2 0 .25 .7192 |
|
O3 0 .9907 .2550 |
|
O4 .2591 .1222 .9929 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 10.12 GPa, X = .00 |
|
_database_code_amcsd 0002444 |
|
5.6137 11.2918 8.0895 90 90 90 Imma |
|
atom x y z |
|
Mg1 0 0 0 |
|
Mg2 0 .25 .9716 |
|
Mg3 .25 .1270 .25 |
|
Si 0 .1199 .6173 |
|
O1 0 .25 .2208 |
|
O2 0 .25 .7201 |
|
O3 0 .9914 .2545 |
|
O4 .2589 .1228 .9936 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = .00 GPa, X = .25 |
|
_database_code_amcsd 0002445 |
|
5.7194 11.5114 8.3021 90 90 90 Imma |
|
atom x y z occ |
|
Mg1 0 0 0 .712 |
|
Fe1 0 0 0 .288 |
|
Mg2 0 .25 .9706 .868 |
|
Fe2 0 .25 .9706 .132 |
|
Mg3 .25 .1255 .25 .710 |
|
Fe3 .25 .1255 .25 .290 |
|
Si 0 .1209 .6166 |
|
O1 0 .25 .2174 |
|
O2 0 .25 .7163 |
|
O3 0 .9875 .2563 |
|
O4 .2626 .1231 .9924 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 2.72 GPa, X = .25 |
|
_database_code_amcsd 0002446 |
|
5.6951 11.4628 8.2515 90 90 90 Imma |
|
atom x y z occ |
|
Mg1 0 0 0 .712 |
|
Fe1 0 0 0 .288 |
|
Mg2 0 .25 .9711 .868 |
|
Fe2 0 .25 .9711 .132 |
|
Mg3 .25 .1254 .25 .710 |
|
Fe3 .25 .1254 .25 .290 |
|
Si 0 .1209 .6170 |
|
O1 0 .25 .2206 |
|
O2 0 .25 .7179 |
|
O3 0 .9888 .2565 |
|
O4 .2633 .1232 .9918 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 5.23 GPa, X = .25 |
|
_database_code_amcsd 0002447 |
|
5.6737 11.4201 8.2082 90 90 90 Imma |
|
atom x y z occ |
|
Mg1 0 0 0 .712 |
|
Fe1 0 0 0 .288 |
|
Mg2 0 .25 .9709 .868 |
|
Fe2 0 .25 .9709 .132 |
|
Mg3 .25 .1256 .25 .710 |
|
Fe3 .25 .1256 .25 .290 |
|
Si 0 .1211 .6171 |
|
O1 0 .25 .2207 |
|
O2 0 .25 .7184 |
|
O3 0 .9887 .2554 |
|
O4 .2623 .1239 .9924 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
|
Sample: P = 6.80 GPa, X = .25 |
|
_database_code_amcsd 0002448 |
|
5.6605 11.3940 8.1828 90 90 90 Imma |
|
atom x y z occ |
|
Mg1 0 0 0 .712 |
|
Fe1 0 0 0 .288 |
|
Mg2 0 .25 .9707 .868 |
|
Fe2 0 .25 .9707 .132 |
|
Mg3 .25 .1253 .25 .710 |
|
Fe3 .25 .1253 .25 .290 |
|
Si 0 .1208 .6172 |
|
O1 0 .25 .2217 |
|
O2 0 .25 .7187 |
|
O3 0 .9887 .2556 |
|
O4 .2624 .1238 .9925 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Wadsleyite |
|
Hazen R M, Weinberger M B, Yang H, Prewitt C T |
|
American Mineralogist 85 (2000) 770-777 |
|
Comparative high-pressure crystal chemistry of wadsleyite, |
|
beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
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Sample: P = 8.49 GPa, X = .25 |
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_database_code_amcsd 0002449 |
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5.6485 11.3707 8.1594 90 90 90 Imma |
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atom x y z occ |
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Mg1 0 0 0 .712 |
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Fe1 0 0 0 .288 |
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Mg2 0 .25 .9719 .868 |
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Fe2 0 .25 .9719 .132 |
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Mg3 .25 .1257 .25 .710 |
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Fe3 .25 .1257 .25 .290 |
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Si 0 .1209 .6171 |
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O1 0 .25 .2220 |
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O2 0 .25 .7193 |
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O3 0 .9887 .2542 |
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O4 .2622 .1247 .9924 |
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Wadsleyite |
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Hazen R M, Weinberger M B, Yang H, Prewitt C T |
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American Mineralogist 85 (2000) 770-777 |
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Comparative high-pressure crystal chemistry of wadsleyite, |
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beta-(Mg_1-xFe_x)2SiO4, with x=0 and 0.25 |
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Sample: P = 10.12 GPa, X = .25 |
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_database_code_amcsd 0002450 |
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5.6365 11.3464 8.1358 90 90 90 Imma |
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atom x y z occ |
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Mg1 0 0 0 .712 |
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Mg1 0 0 0 .288 |
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Mg2 0 .25 .9719 .868 |
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Fe2 0 .25 .9719 .132 |
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Mg3 .25 .1254 .25 .710 |
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Fe3 .25 .1254 .25 .290 |
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Si 0 .1211 .6175 |
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O1 0 .25 .2222 |
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O2 0 .25 .7198 |
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O3 0 .9886 .2544 |
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O4 .2613 .1248 .9925 |
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| Download AMC data (View Text File)
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 25 C |
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_database_code_amcsd 0003924 |
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5.2768 5.4213 7.5548 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9877 .0493 .25 .035 |
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Mg 0 .5 0 .015 |
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F1 .0892 .4677 .25 .027 |
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F2 .6963 .2968 .0546 .029 |
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 200 C |
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_database_code_amcsd 0003925 |
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5.3047 5.4282 7.5864 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9856 .0455 .25 .036 |
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Mg 0 .5 0 .014 |
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F1 .0870 .4669 .25 .018 |
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F2 .6951 .2956 .0481 .033 |
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 400 C |
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_database_code_amcsd 0003926 |
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5.3350 5.4352 7.6227 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9893 .0377 .25 .038 |
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Mg 0 .5 0 .012 |
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F1 .0812 .4732 .25 .024 |
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F2 .7000 .2952 .0461 .023 |
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| Download AMC data (View Text File)
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 600 C |
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_database_code_amcsd 0003927 |
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5.3678 5.4440 7.6587 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9930 .0296 .25 .051 |
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Mg 0 .5 0 .021 |
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F1 .0788 .4783 .25 .036 |
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F2 .7017 .2970 .0408 .035 |
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| Download AMC data (View Text File)
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 700 C |
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_database_code_amcsd 0003928 |
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5.3915 5.4532 7.6831 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9988 .0286 .25 .053 |
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Mg 0 .5 0 .018 |
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F1 .0697 .4842 .25 .034 |
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F2 .7078 .2978 .0396 .044 |
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| Download AMC data (View Text File)
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| |
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 800 C |
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_database_code_amcsd 0003929 |
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5.4162 5.4629 7.7092 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9980 .0242 .25 .064 |
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Mg 0 .5 0 .025 |
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F1 .0607 .4914 .25 .058 |
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F2 .7028 .2884 .0407 .048 |
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| Download AMC data (View Text File)
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| |
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 900 C |
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_database_code_amcsd 0003930 |
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5.4480 5.4677 7.7366 90 90 90 Pbnm |
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atom x y z Uiso |
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Na .9967 .0191 .25 .121 |
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Mg 0 .5 0 .053 |
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F1 .0307 .4788 .25 .580 |
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F2 .7240 .2835 .0295 .077 |
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| Download AMC data (View Text File)
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| |
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Neighborite |
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Chen J, Liu H, Martin C D, Parise J B, Weidner D J |
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American Mineralogist 90 (2005) 1534-1539 |
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Crystal chemistry of NaMgF3 perovskite and high pressure and temperature |
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Sample: P = 4 GPa, T = 1000 C, high-T polymorph |
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_database_code_amcsd 0003931 |
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3.8760 3.8760 3.8760 90 90 90 Pm-3m |
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atom x y z Uiso |
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Na 0 0 0 .111 |
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Mg .5 .5 .5 .046 |
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F .5 .5 0 .135 |
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| Download AMC data (View Text File)
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CsAlSiO4 |
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Gatta G D, Rotiroti N, Zanazzi P F, Rieder M, Drabek M, Weiss Z, Klaska R |
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American Mineralogist 93 (2008) 988-995 |
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Synthesis and crystal structure of the feldspathoid CsAlSiO4: An |
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open-framework silicate and potential nuclear waste disposal phase |
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Locality: Synthetic |
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_database_code_amcsd 0004598 |
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9.414 5.435 8.875 90 90 90 Pc2_1n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cs .20052 .50015 .50043 .01591 .0175 .0146 .0157 .0014 .00023 .00001 |
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Si .08469 .0004 .19052 .0047 .0056 .0034 .0052 -.0021 -.0005 .0018 |
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Al .41511 -.0036 .31650 .0041 .0047 .0023 .0053 .0006 -.0003 -.0008 |
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O1 .0877 -.0047 .0104 .0161 .032 .013 .0035 .003 .0017 .001 |
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O2 .0024 -.2413 .2502 .011 .015 .012 .007 -.005 -.007 .003 |
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O3 .0040 .2404 .2551 .020 .034 .013 .012 -.003 .008 .003 |
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O4 .2437 .0034 .2536 .0241 .010 .034 .028 .001 -.0056 -.009 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 0.0001 GPa |
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_database_code_amcsd 0004897 |
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9.644 8.749 5.304 90 106.96 90 C2/c |
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atom x y z Uiso |
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Na 0 .3017 .25 .0147 |
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V 0 .9050 .25 .0062 |
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Si .2913 .0909 .2390 .0076 |
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O1 .1159 .0790 .1446 .0080 |
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O2 .3605 .2577 .3058 .0113 |
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O3 .3519 .0090 .0135 .0097 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 1.52 GPa |
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_database_code_amcsd 0004898 |
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9.614 8.706 5.278 90 106.86 90 C2/c |
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atom x y z Uiso |
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Na 0 .3021 .25 .0165 |
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V 0 .9056 .25 .0078 |
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Si .2918 .0916 .2393 .0076 |
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O1 .1153 .0802 .1439 .0066 |
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O2 .3602 .2574 .3098 .0110 |
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O3 .3525 .0113 .0101 .089 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 3.47 GPa |
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_database_code_amcsd 0004899 |
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9.566 8.659 5.252 90 106.82 90 C2/c |
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atom x y z Uiso |
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Na 0 .3049 .25 .0151 |
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V 0 .9059 .25 .0072 |
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Si .2921 .0918 .2397 .0076 |
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O1 .1143 .0823 .1451 .0076 |
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O2 .3605 .2590 .3123 .0110 |
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O3 .3528 .0133 .0091 .0101 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 7.18 GPa |
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_database_code_amcsd 0004900 |
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9.496 8.568 5.201 90 106.25 90 C2/c |
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atom x y z Uiso |
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Na 0 .3064 .25 .0134 |
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V 0 .9068 .25 .0074 |
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Si .2922 .0930 .2401 .0067 |
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O1 .1157 .0831 .1455 .0061 |
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O2 .3596 .2605 .3183 .0102 |
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O3 .3553 .0168 .0044 .0090 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 9.39 GPa |
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_database_code_amcsd 0004901 |
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9.469 8.521 5.169 90 105.99 90 C2/c |
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atom x y z Uiso |
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Na 0 .3081 .25 .0134 |
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V 0 .9078 .25 .0062 |
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Si .2921 .0934 .2399 .0062 |
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O1 .1150 .0845 .1457 .0055 |
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O2 .3601 .2612 .3220 .0092 |
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O3 .3550 .0188 .0021 .0083 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 10.93 GPa |
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_database_code_amcsd 0004902 |
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9.453 8.490 5.150 90 105.89 90 C2/c |
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atom x y z Uiso |
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Na 0 .3097 .25 .0121 |
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V 0 .9076 .25 .0059 |
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Si .2920 .0937 .2400 .0067 |
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O1 .1153 .0844 .1459 .0043 |
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O2 .3605 .2607 .3238 .0096 |
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O3 .3563 .0193 .0005 .0082 |
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| Download AMC data (View Text File)
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 7.62 GPa |
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_database_code_amcsd 0004903 |
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9.483 8.565 5.193 90 106.13 90 C2/c |
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atom x y z Uiso |
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Na 0 .3068 .25 .0145 |
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V 0 .9072 .25 .0069 |
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Si .2921 .0928 .2399 .0069 |
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O1 .1154 .0829 .1457 .0062 |
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O2 .3615 .2594 .3200 .0087 |
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O3 .3558 .0176 .0037 .0095 |
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| Download AMC data (View Text File)
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| |
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 4.61 GPa |
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_database_code_amcsd 0004904 |
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9.545 8.634 5.233 90 106.59 90 C2/c |
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atom x y z Uiso |
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Na 0 .3049 .25 .0158 |
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V 0 .9062 .25 .0069 |
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Si .2918 .0926 .2398 .0065 |
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O1 .1148 .0809 .1448 .0045 |
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O2 .3613 .2581 .3153 .0077 |
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O3 .3543 .0137 .0076 .0098 |
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| Download AMC data (View Text File)
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| |
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NaVSi2O6 |
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Ullrich A, Miletich R, Nestola F, Weikusat C, Ohashi H |
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American Mineralogist 94 (2009) 557-564 |
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Lattice compression and structural behavior of NaVSi2O6 clinopyroxene to 11 GPa |
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Note: P = 6.10 GPa |
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_database_code_amcsd 0004905 |
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9.519 8.598 5.208 90 106.31 90 C2/c |
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atom x y z Uiso |
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Na 0 .3055 .25 .0142 |
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V 0 .9067 .25 .0061 |
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Si .2920 .0923 .2400 .0061 |
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O1 .1148 .0817 .1453 .0052 |
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O2 .3610 .2582 .3170 .0077 |
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O3 .3550 .0155 .0047 .0086 |
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| Download AMC data (View Text File)
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Annite-(Cs) |
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Drabek M, Rieder M, Viti C, Weiss Z, Fryda J |
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The Canadian Mineralogist 36 (1998) 755-761 |
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Hydrothermal synthesis of a Cs ferruginous trioctahedral mica |
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Sample: Cs-156 |
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_database_code_amcsd 0005541 |
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5.4065 9.3829 10.7993 90 99.637 90 C2/m |
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atom x y z occ Biso |
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Cs 0 .5 0 1.51 |
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Fe1 0 0 .5 1.51 |
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Fe2 0 .3352 .5 1.51 |
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Si .0823 .1694 .2405 .75 1.51 |
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Al .0823 .1694 .2405 .25 1.51 |
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O1 .0687 0 .1831 1.51 |
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O2 .3286 .2416 .1738 1.51 |
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O3 .1361 .1662 .3921 1.51 |
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O4 .1204 .5 .3743 1.51 |
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| Download AMC data (View Text File)
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Protolithionite |
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Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
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European Journal of Mineralogy 5 (1993) 493-502 |
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Refinement of the crystal structures of two "protolithionites" |
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Sample : 1M |
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_database_code_amcsd 0006481 |
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5.3655 9.293 10.198 90 100.47 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KMi 0 .5 0 .92 .0221 .0075 .0080 0 .0021 0 |
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NaMi 0 .5 0 .09 .0221 .0075 .0080 0 .0021 0 |
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CaMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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RbMi 0 .5 0 .01 .0221 .0075 .0080 0 .0021 0 |
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AlM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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MgM1 0 0 .5 .01 .0069 .0025 .0030 0 .0011 0 |
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FeM1 0 0 .5 .72 .0069 .0025 .0030 0 .0011 0 |
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MnM1 0 0 .5 .03 .0069 .0025 .0030 0 .0011 0 |
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LiM1 0 0 .5 .11 .0069 .0025 .0030 0 .0011 0 |
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AlM2 0 .3307 .5 .18 .0060 .0026 .0029 0 .0006 0 |
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MgM2 0 .3307 .5 .01 .0060 .0026 .0029 0 .0006 0 |
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FeM2 0 .3307 .5 .65 .0060 .0026 .0029 0 .0006 0 |
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MnM2 0 .3307 .5 .02 .0060 .0026 .0029 0 .0006 0 |
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LiM2 0 .3307 .5 .11 .0060 .0026 .0029 0 .0006 0 |
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SiT .0755 .1666 .2253 .745 .0062 .0025 .0027 0 .0008 0 |
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AlT .0755 .1666 .2253 .255 .0062 .0025 .0027 0 .0008 0 |
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O1 .0487 0 .1676 .0230 .0042 .0043 0 .0007 0 |
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O2 .3085 .2466 .1671 .0162 .0068 .0040 -.0026 .0012 -.0001 |
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O3 .1321 .1668 .3905 .0137 .0043 .0031 .0002 .0013 0 |
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OH .1245 .5 .3929 .49 .0093 .0059 .0038 0 .0011 0 |
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F .1245 .5 .3929 .495 .0093 .0059 .0038 0 .0011 0 |
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Cl .1245 .5 .3929 .015 .0093 .0059 .0038 0 .0011 0 |
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| Download AMC data (View Text File)
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| |
|
Protolithionite |
| |
Weiss Z, Rieder M, Smrcok L, Petricek V, Bailey S W |
| |
European Journal of Mineralogy 5 (1993) 493-502 |
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Refinement of the crystal structures of two "protolithionites" |
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Sample : 3T |
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Note: x-coordinate of M3 changed in order to obey symmetry constraints |
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_database_code_amcsd 0006482 |
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5.309 5.309 29.818 90 90 120 P3_112 |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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KMi -.1178 .1178 .8333 .92 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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NaMi -.1178 .1178 .8333 .03 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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RbMi -.1178 .1178 .8333 .04 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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CaMi -.1178 .1178 .8333 .01 .0265 .0265 .0008 .0136 -.0001 -.0001 |
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FeM1 .8976 .4488 0 .67 .011 .011 .0002 .006 .0003 .0003 |
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MnM1 .8976 .4488 0 .01 .011 .011 .0002 .006 .0003 .0003 |
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LiM1 .8976 .4488 0 .12 .011 .011 .0002 .006 .0003 .0003 |
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AlM2 .2356 .1178 0 .68 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM2 .2356 .1178 0 .25 .011 .011 .0002 .010 -.0005 -.0005 |
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MnM2 .2356 .1178 0 .01 .011 .011 .0002 .010 -.0005 -.0005 |
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FeM3 .5612 .7806 0 .67 .011 .011 .0004 .008 -.0004 -.0004 |
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MnM3 .5612 .7806 0 .01 .011 .011 .0004 .008 -.0004 -.0004 |
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LiM3 .5612 .7806 0 .25 .011 .011 .0004 .008 -.0004 -.0004 |
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SiT1 .2212 -.2093 -.0913 .715 .010 .009 .0003 .0064 .0000 .0000 |
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AlT1 .2212 -.2093 -.0913 .285 .010 .009 .0003 .0064 .0000 .0000 |
|
SiT2 .5496 .4454 -.0911 .77 .010 .007 .0002 .0048 -.0001 .0001 |
|
AlT2 .5496 .4454 -.0911 .23 .010 .007 .0002 .0048 -.0001 .0001 |
|
O1 .2330 -.1873 -.0362 .017 .023 .0005 .0011 -.0001 .0000 |
|
O2 .5372 .4269 -.0356 .019 .014 .0002 .009 .0001 .0002 |
|
O3 .3664 .1199 -.1132 .028 .014 .0004 .007 -.0001 .0001 |
|
O4 -.1163 .5963 -.1095 .018 .025 .0004 .007 -.0002 -.0003 |
|
O5 .4070 -.3622 -.1099 .028 .028 .0004 .020 .0004 .0004 |
|
OH -.0683 .1137 -.0343 .47 .011 .011 .0003 .002 .0000 -.0002 |
|
F -.0683 .1137 -.0343 .53 .011 .011 .0003 .002 .0000 -.0002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Zinnwaldite-2M1 |
| |
Rieder M, Hybler J, Smrcok L, Weiss Z |
| |
European Journal of Mineralogy 8 (1996) 1241-1248 |
|
Refinement of the crystal structure of zinnwaldite 2M_1 |
|
Locality: Barbora mine, Krupka, Czech Republic |
|
_database_code_amcsd 0006631 |
|
5.292 9.187 19.935 90 95.40 90 Cc |
|
atom x y z occ Uiso |
|
KMi 0 .0894 .25 .978 .0271 |
|
FeM1 .2611 .7539 .0000 .59 .0116 |
|
LiM1 .2611 .7539 .0000 .27 .0116 |
|
AlM2 .7657 .5882 .0001 .9 .0108 |
|
FeM2 .7657 .5882 .0001 .1 .0108 |
|
FeM3 -.7421 -.5808 -.0005 .644 .0117 |
|
LiM3 -.7421 -.5808 -.0005 .216 .0117 |
|
SiT1 .4629 .9256 .1365 .81 .0095 |
|
AlT1 .4629 .9256 .1365 .19 .0095 |
|
SiT11 -.4628 -.9178 -.1363 .75 .0100 |
|
AlT11 -.4628 -.9178 -.1363 .25 .0100 |
|
SiT2 .9621 .7531 .1371 .79 .0134 |
|
AlT2 .9621 .7531 .1371 .21 .0134 |
|
SiT21 -.9557 -.7549 -.1357 .76 .0063 |
|
AlT21 -.9557 -.7549 -.1357 .24 .0063 |
|
O1 .4337 .9390 .0545 .0143 |
|
O11 -.4479 -.9123 -.0526 .0088 |
|
O2 .9344 .7417 .0541 .0099 |
|
O21 -.9079 -.7635 -.0524 .0116 |
|
O3 .9466 .5898 .1699 .0197 |
|
O31 -.9371 -.5872 -.1637 .0211 |
|
O4 .2403 .8240 .1637 .0212 |
|
O41 -.2321 -.8226 -.1640 .0194 |
|
O5 .7384 .8543 .1644 .0193 |
|
O51 -.7337 -.8504 -.1692 .0170 |
|
OH .4873 .5874 .0507 .545 .0214 |
|
F .4873 .5874 .0507 .455 .0214 |
|
OH1 -.4020 -.5599 -.0497 .545 .0216 |
|
F1 -.4020 -.5599 -.0497 .455 .0216 |
|
|
| Download AMC data (View Text File)
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| |
|
Ferriannite-(Cs) |
| |
Mellini M, Weiss Z, Rieder M, Drabek M |
| |
European Journal of Mineralogy 8 (1996) 1265-1271 |
|
Cs-ferriannite as a possible host for waste cesium: crystal |
|
structure and synthesis |
|
_database_code_amcsd 0006633 |
|
5.487 9.506 10.826 90 99.83 90 C2/m |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Cs 0 .5 0 .968 .0217 .0205 .0185 0 .0023 0 |
|
FeM1 0 0 .5 .984 .0067 .0048 .0128 0 .0025 0 |
|
FeM2 0 .3322 .5 .982 .0068 .0048 .0131 0 .0012 0 |
|
SiT .0794 .1666 .2382 .781 .0091 .0082 .0109 -.0002 .0020 .0009 |
|
FeT .0794 .1666 .2382 .219 .0091 .0082 .0109 -.0002 .0020 .0009 |
|
O1 .0595 0 .1833 .042 .032 .028 0 .0002 0 |
|
O2 .3120 .2495 .1847 .037 .042 .025 -.001 .006 -.006 |
|
O3 .1340 .1667 .3971 .009 .008 .013 -.000 .002 .000 |
|
O4 .1327 .5 .4009 .010 .007 .017 0 .001 0 |
|
H .089 .5 .314 |
|
|
| Download AMC data (View Text File)
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| |
|
Na2Si2O5 |
| |
Rakic S, Kahlenberg V, Weidenthaler C, Zibrowius B |
| |
Physics and Chemistry of Minerals 29 (2002) 477-484 |
|
Structural characterization of high-pressure C-Na2Si2O5 |
|
by single-crystal diffraction and 29Si MAS NMR |
|
_database_code_amcsd 0008657 |
|
4.8521 23.9793 8.1410 90 90.15 90 P2_1/c |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Na1 .2299 .26138 .5247 .0244 .0240 .0246 .0247 .0009 .0008 .0049 |
|
Na2 .2743 .51408 .3548 .0215 .0215 .0208 .0221 .0001 .0015 .0024 |
|
Na3 .2534 .47281 -.1019 .0225 .0219 .0248 .0208 .0018 .0002 .0031 |
|
Na4 .7548 .28108 .2783 .0229 .0211 .0266 .0209 .0006 .0005 .0027 |
|
Si1 .2961 .36325 .1966 .0146 .0136 .0166 .0135 .0002 .0012 .0002 |
|
Si2 .6843 .34077 .6429 .0145 .0134 .0156 .0145 .0002 .0001 .0000 |
|
Si3 .1831 .40821 .5373 .0145 .0132 .0156 .0147 .0002 .0008 .0003 |
|
Si4 .7948 .38941 -.0185 .0152 .0135 .0183 .0137 .0001 .0002 .0003 |
|
O1 .1210 .3844 .0352 .0195 .0165 .0243 .0176 .0006 .0010 .0021 |
|
O2 .2339 .3015 .2523 .0199 .0196 .0195 .0206 .0007 .0002 .0018 |
|
O3 .6209 .3690 .1429 .0184 .0172 .0221 .0159 .0002 .0011 .0006 |
|
O4 .2440 .4105 .3392 .0182 .0204 .0182 .0159 .0002 .0022 .0002 |
|
O5 .7431 .3414 -.1590 .0192 .0220 .0189 .0166 .0005 .0006 .0015 |
|
O6 .7456 .2819 .5655 .0184 .0194 .0179 .0179 .0001 .0002 .0002 |
|
O7 .3573 .3561 .6162 .0182 .0160 .0187 .0199 .0004 .0001 .0020 |
|
O8 -.1423 .3920 .5597 .0180 .0189 .0172 .0180 .0004 .0011 .0012 |
|
O9 .2452 .4667 .6166 .0183 .0196 .0203 .0149 .0004 .0002 .0005 |
|
O10 .7336 .4511 -.0767 .0195 .0198 .0192 .0195 .0022 .0002 .0006 |
|
|
| Download AMC data (View Text File)
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| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = .0001 GPa, data collected in air |
|
_database_code_amcsd 0008757 |
|
5.476 9.493 10.514 90 99.95 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .0317 |
|
FeM1 0 0 .5 .0121 |
|
FeM2 0 .33215 .5 .0126 |
|
FeT .0766 .1665 .22948 .2675 .0139 |
|
SiT .0766 .1665 .22948 .74 .0139 |
|
O1 .047 0 .1736 .0446 |
|
O2 .3139 .2443 .1740 .0445 |
|
O3 .1308 .1665 .3931 .0138 |
|
OH .1322 .5 .3988 .0158 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = .0001 GPa, data collected at room conditions in the DAC |
|
_database_code_amcsd 0008758 |
|
5.478 9.489 10.521 90 99.95 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .021 |
|
FeM1 0 0 .5 .011 |
|
FeM2 0 .3321 .5 .0115 |
|
FeT .0761 .1665 .2291 .2675 .0152 |
|
SiT .0761 .1665 .2291 .74 .0152 |
|
O1 .040 0 .172 .040 |
|
O2 .316 .243 .173 .037 |
|
O3 .131 .167 .391 .013 |
|
OH .133 .5 .410 .014 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = 1.76 GPa |
|
_database_code_amcsd 0008759 |
|
5.442 9.435 10.185 90 100.3 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .024 |
|
FeM1 0 0 .5 .0096 |
|
FeM2 0 .3328 .5 .0102 |
|
FeT .0742 .1664 .223 .2675 .0132 |
|
SiT .0742 .1664 .223 .74 .0132 |
|
O1 .033 0 .167 .040 |
|
O2 .317 .240 .165 .048 |
|
O3 .133 .1666 .401 .011 |
|
OH .135 .5 .395 .018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = 2.81 GPa |
|
_database_code_amcsd 0008760 |
|
5.412 9.392 10.120 90 100.2 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .085 |
|
FeM1 0 0 .5 .006 |
|
FeM2 0 .3328 .5 .006 |
|
FeT .075 .1661 .222 .2675 .018 |
|
SiT .075 .1661 .222 .74 .018 |
|
O1 .021 0 .174 .063 |
|
O2 .318 .236 .152 .066 |
|
O3 .130 .164 .389 .011 |
|
OH .122 .5 .360 .002 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = 4.75 GPa |
|
_database_code_amcsd 0008761 |
|
5.420 9.383 9.846 90 100.8 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .153 |
|
FeM1 0 0 .5 .011 |
|
FeM2 0 .3327 .5 .011 |
|
FeT .076 .1663 .227 .2675 .022 |
|
SiT .076 .1663 .227 .74 .022 |
|
O1 .11 0 .18 .149 |
|
O2 .273 .263 .155 .064 |
|
O3 .144 .158 .417 .033 |
|
OH .127 .5 .366 .000 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Mica |
| |
Comodi P, Drabek M, Montagnoli M, Rieder M, Weiss Z, Zanazzi P F |
| |
Physics and Chemistry of Minerals 30 (2003) 198-205 |
|
Pressure-induced phase transition in synthetic trioctahedral Rb-mica |
|
Sample: P = 7.2 GPa |
|
_database_code_amcsd 0008762 |
|
5.410 9.325 9.645 90 100.7 90 C2/m |
|
atom x y z occ Uiso |
|
Rb 0 .5 0 .99 .146 |
|
FeM1 0 0 .5 .015 |
|
FeM2 0 .334 .5 .012 |
|
FeT .068 .167 .211 .2675 .027 |
|
SiT .068 .167 .211 .74 .027 |
|
O1 .09 0 .17 .096 |
|
O2 .276 .271 .16 .076 |
|
O3 .129 .164 .39 .014 |
|
OH .131 .5 .372 .000 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Pingguite |
|
Nenert G, Missen O P, Lian H, Weil M, Blake G R, Kampf A R, Mills S J |
| |
Physics and Chemistry of Minerals 47 (2020) 53 |
|
Crystal structure and thermal behavior of Bi6Te2O15: investigation of |
|
synthetic and natural pingguite |
|
Locality: Blue Bell mine, California, USA |
|
_database_code_amcsd 0020925 |
|
10.637 22.797 5.4136 90 90 90 Pnma |
|
atom x y z |
|
Bi1 .11670 .62239 .2659 |
|
Bi2 .37994 .00591 .2823 |
|
Bi3 .1380 .25 .7759 |
|
Bi4 .3903 .25 .2693 |
|
Te .1316 .12789 .2521 |
|
O1 .004 .1628 .050 |
|
O2 .011 .0721 .388 |
|
O3 .0627 .5324 .142 |
|
O4 .076 .1795 .505 |
|
O5 .2481 .1855 .124 |
|
O6 .258 .0935 .450 |
|
O7 .313 .5764 .498 |
|
O8 .325 .25 .640 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pingguite |
|
Nenert G, Missen O P, Lian H, Weil M, Blake G R, Kampf A R, Mills S J |
| |
Physics and Chemistry of Minerals 47 (2020) 53 |
|
Crystal structure and thermal behavior of Bi6Te2O15: investigation of |
|
synthetic and natural pingguite |
|
Locality: synthetic |
|
_database_code_amcsd 0020926 |
|
10.61155 22.74458 5.399038 90 90 90 Pnma |
|
atom x y z |
|
Bi1 .11570 .62244 .2670 |
|
Bi2 .3795 .005860 .2827 |
|
Bi3 .1403 .25 .7246 |
|
Bi4 .3898 .25 .2692 |
|
Te .1303 .12817 .2508 |
|
O1 .004 .1621 .041 |
|
O2 .014 .0740 .390 |
|
O3 .061 .5332 .153 |
|
O4 .077 .1814 .505 |
|
O5 .248 .1868 .121 |
|
O6 .260 .0965 .455 |
|
O7 .305 .5783 .510 |
|
O8 .328 .25 .639 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Ferrocarpholite |
|
MacGillavry C H, Korst W L, Weichel Moore E J, van der Plas H J |
 |
Acta Crystallographica 9 (1956) 773-776 |
|
The crystal structure of ferrocarpholite |
|
Locality: west of Tomata, eastern Central Celebes, Indonesia |
|
_database_code_amcsd 0017757 |
|
13.77 20.18 5.109 90 90 90 Ccca |
|
atom x y z |
|
Fe 0 .125 0 |
|
Al1 .190 .0 0 |
|
Al2 0 .211 .5 |
|
Si .194 .13 .658 |
|
OH1 .097 .056 .161 |
|
O2 .206 .047 .661 |
|
O3 .25 .163 .911 |
|
O4 .082 .151 .661 |
|
OH5 .069 .218 .161 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Manganese-alpha |
| |
Gazzara C P, Middleton R M, Weiss R J, Hall E O |
|
Acta Crystallographica 22 (1967) 859-862 |
|
A refinement of the parameters of alpha manganese |
|
Localilty: synthetic |
|
Sample: at T = 298K |
|
_database_code_amcsd 0009311 |
|
8.9125 8.9125 8.9125 90 90 90 I-43m |
|
atom x y z Biso |
|
Mn1 0 0 0 .445 |
|
Mn2 .316 .316 .316 .445 |
|
Mn3 .356 .356 .034 .445 |
|
Mn4 .089 .089 .282 .445 |
|
|
| Download AMC data (View Text File)
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| |
|
Manganotantalite |
|
Klein S, Weitzel H |
|
Acta Crystallographica A32 (1976) 587-591 |
|
Magnetische struktur von Mn(Nb0.5Ta0.5)2O6, manganotantalit |
|
Note: columbite structure |
|
_database_code_amcsd 0009322 |
|
14.418 5.76 5.099 90 90 90 Pbcn |
|
atom x y z occ Biso |
|
Mn 0 .1769 .25 .57 |
|
Nb .16275 .3233 .7643 .5 .34 |
|
Ta .16275 .3233 .7643 .5 .34 |
|
O1 .0993 .4019 .4422 .50 |
|
O2 .0828 .1159 .9022 .61 |
|
O3 .2562 .1266 .5913 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Tantalite-(Mn) |
|
Klein S, Weitzel H |
|
Acta Crystallographica A32 (1976) 587-591 |
|
Magnetische struktur von Mn(Nb0.5Ta0.5)2O6, manganotantalit |
|
Note: columbite structure |
|
_database_code_amcsd 0009323 |
|
14.418 5.76 5.099 90 90 90 Pbcn |
|
atom x y z occ Biso |
|
Mn 0 .1769 .25 .57 |
|
Nb .16275 .3233 .7643 .5 .34 |
|
Ta .16275 .3233 .7643 .5 .34 |
|
O1 .0993 .4019 .4422 .50 |
|
O2 .0828 .1159 .9022 .61 |
|
O3 .2562 .1266 .5913 .52 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Mcalpineite |
|
Missen O P, Mills S J, Canossa S, Hadermann J, Nénert G, Weil M, Libowitzky E, |
|
Housley R M, Artner W, Kampf A R, Rumsey M S, Spratt J, Momma K, Dunstan M A |
|
Acta Crystallographica B78 (2022) 20-32 |
|
Polytypism in mcalpineite: a study of natural and synthetic Cu3TeO6 |
|
Sample: ED |
|
Locality: Synthetic |
|
_database_code_amcsd 0021066 |
|
9.745 9.749 9.771 90 90 90 Pcca |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Te1 .5 .5 .5 .0239 .020 .024 .027 -.001 .001 .001 |
|
Te2 .75 0 .3028 .0356 .033 .033 .041 -.004 0 0 |
|
Cu1 .5 0 .5 .028 .021 .019 .043 -.001 -.002 .001 |
|
Cu2 .5 .7169 .25 .020 .023 .012 .025 0 -.005 0 |
|
Cu3 .75 .5 .2166 .021 .010 .028 .025 .012 0 0 |
|
Cu4 .2191 .7482 .5046 .0355 .014 .025 .067 -.002 .007 -.016 |
|
Cu5 .5 .2208 .25 .044 .067 .025 .040 0 .024 0 |
|
O1 .6189 .5762 .3532 .022 .018 .019 .028 .011 -.003 .007 |
|
O2 .4304 .3500 .3824 .030 .028 .019 .043 -.005 .012 .016 |
|
O3 .3546 .8778 .5641 .034 .018 .048 .035 .001 .011 -.020 |
|
O4 .3555 .6174 .4220 .023 .020 .013 .035 .004 .008 .003 |
|
O5 .4000 .8580 .140 .033 .033 .011 .056 -.003 -.008 -.001 |
|
O6 .643 .091 .169 .055 .077 .044 .042 .032 .012 .002 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Mcalpineite |
|
Missen O P, Mills S J, Canossa S, Hadermann J, Nénert G, Weil M, Libowitzky E, |
|
Housley R M, Artner W, Kampf A R, Rumsey M S, Spratt J, Momma K, Dunstan M A |
|
Acta Crystallographica B78 (2022) 20-32 |
|
Polytypism in mcalpineite: a study of natural and synthetic Cu3TeO6 |
|
Sample: Rietveld |
|
Locality: Synthetic |
|
_database_code_amcsd 0021067 |
|
9.56156 9.55853 9.62891 90 90 90 Pcca |
|
atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Te1 .5 .5 .5 .0112 .0184 .0010 .0141 -.0033 -.0131 .0020 |
|
Te2 .75 0 .30388 .0159 .0123 .0312 .0041 .0234 0 0 |
|
Cu1 .5 0 .5 .01011 |
|
Cu2 .5 .7205 .25 .01011 |
|
Cu3 .75 .5 .2180 .01011 |
|
Cu4 .2157 .7484 .4998 .01011 |
|
Cu5 .5 .2244 .25 .01011 |
|
O1 .6176 .5795 .3482 .01011 |
|
O2 .4254 .3544 .3857 .01011 |
|
O3 .3623 .8642 .5666 .01011 |
|
O4 .33984 .6067 .4283 .01011 |
|
O5 .3965 .85823 .1547 .01011 |
|
O6 .6298 .0906 .1614 .01011 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
AgBaC3H2O6P.3H2O |
| |
Weichsel A, Lis T |
|
Acta Crystallographica C46 (1990) 962-965 |
|
Structure of silver(I) barium phosphoenolpyruvate trihydrate |
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_database_code_amcsd 0010137 |
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6.578 23.811 6.610 90 90.57 90 P2_1/a |
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atom x y z Uiso |
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Ba .75284 .68488 .47973 .013 |
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Ag .09055 .55547 .47839 .030 |
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P .28669 .67253 .75315 .012 |
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O1 .3945 .72250 .6683 .022 |
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O2 .1106 .65109 .6315 .027 |
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O3 .2443 .67658 .9785 .021 |
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O4 .4725 .62561 .7337 .018 |
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O5 .7683 .57050 .5807 .028 |
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O6 .6585 .48750 .6897 .024 |
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O7 .5067 .74946 .1986 .024 |
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O8 .9396 .61638 .1663 .040 |
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O9 .5131 .61717 .2252 .036 |
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C1 .6428 .53963 .6676 .016 |
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C2 .4567 .56833 .7528 .015 |
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C3 .3039 .54037 .8361 .023 |
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H3 .176 .559 .911 .038 |
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H31 .311 .496 .860 .028 |
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H7 .632 .758 .129 .091 |
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H71 .421 .725 .117 .060 |
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H8 .041 .633 .079 .041 |
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H81 .816 .607 .091 .051 |
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H9 .505 .577 .208 .130 |
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H91 .423 .636 .131 .024 |
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Li(C6H7)(C6H16N2) |
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Hammel A, Schwarz W, Weidlein J |
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Acta Crystallographica C46 (1990) 2337-2339 |
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(n5-methylcyclopentadienyl)(N,N,N',N'-tetramethylethylenediamine)lithium* |
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_database_code_amcsd 0010235 |
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11.238 16.014 14.522 90 90 90 Pbca |
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atom x y z Uiso |
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Li .2118 .3103 .3976 .027 |
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N1 .1221 .3859 .2989 .022 |
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N2 .2282 .4223 .4750 .023 |
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C11 .0058 .3742 .3131 .036 |
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C12 .1486 .3696 .2017 .034 |
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C21 .3542 .4452 .4713 .035 |
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C22 .1907 .4164 .5715 .041 |
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C111 .1582 .4716 .3236 .027 |
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C222 .1553 .4851 .4265 .026 |
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C1 .1729 .1733 .3681 .024 |
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C2 .2861 .1916 .3334 .028 |
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C3 .3599 .2154 .4071 .031 |
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C4 .2919 .2117 .4877 .029 |
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C5 .1776 .1866 .4638 .026 |
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C6 .0686 .1412 .3142 .039 |
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CdAs2O6 |
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Weil M |
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Acta Crystallographica E57 (2001) i22-i23 |
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Cadmium(II) metaarsenate(V), CdAs2O6 |
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_database_code_amcsd 0010351 |
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4.8269 4.8269 4.8660 90 90 120 P-31m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cd 0 0 0 .00641 .00700 .00700 .00522 .00350 0 0 |
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As 1/3 2/3 .5 .00374 .00321 .00321 .00480 .00161 0 0 |
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O .6243 0 .2913 .0062 .0067 .0042 .0068 .0021 .0023 0 |
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Cd2As2O7 |
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Weil M |
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Acta Crystallographica E57 (2001) i28-i29 |
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Cadmium(II) diarsenate(V), Cd2As2O7 |
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_database_code_amcsd 0010354 |
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6.9446 9.0365 4.8530 90 101.770 90 C2/m |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cd 0 .30427 .5 .01120 .00994 .01029 .01280 0 .00099 0 |
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As .22491 0 .91086 .00851 .00690 .01061 .00793 0 .00128 0 |
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O1 0 0 0 .070 .017 .113 .090 0 .034 0 |
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O2 .3843 0 .2172 .0148 .0210 .0120 .0084 0 -.0043 0 |
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O3 .2344 .1541 .7247 .0153 .0164 .0135 .0159 .0041 .0032 .0058 |
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PbFI |
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Weil M, Kubel F |
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Acta Crystallographica E57 (2001) i80-i81 |
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Matlockite-type PbFI |
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_database_code_amcsd 0010361 |
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4.2374 4.2374 8.800 90 90 90 *P4/nmm |
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.25 -.25 0 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Pb .25 .25 .16392 .0225 .0178 .0178 .0318 0 0 0 |
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I .25 .25 .66297 .0177 .0147 .0147 .0237 0 0 0 |
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F .75 .25 0 .022 .017 .017 .032 0 0 0 |
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Schuetteite |
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Weil M |
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Acta Crystallographica E57 (2001) i98-i100 |
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Schuetteite, Hg3(SO4)O2, a re-investigation |
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Locality: synthetic |
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_database_code_amcsd 0010366 |
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7.0429 7.0429 10.0166 90 90 120 P3_121 |
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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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Hg1 .18904 .50427 .31516 .01543 .0116 .01295 .02007 .00489 -.00111 -.00063 |
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Hg2 .70266 0 .3333 .01503 .01365 .0100 .0202 .00502 .00068 .0014 |
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S .2231 0 .3333 .0180 .0183 .0179 .0178 .0089 -.0005 -.0011 |
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O1 .1553 .4840 .0490 .0169 .009 .007 .028 -.001 -.001 -.001 |
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O2A .256 .202 .2578 .50 .027 |
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O2B .133 .123 .2706 .50 .027 |
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O3A .399 .076 .4362 .50 .025 |
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O3B .391 .135 .431 .50 .025 |
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BaCaAlF7 |
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Werner F, Weil M |
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Acta Crystallographica E59 (2003) i17-i19 |
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alpha-BaCaAlF7 |
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_database_code_amcsd 0010396 |
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5.3664 5.3846 18.8262 90 92.319 90 P2/n |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Ba .24906 .24041 -.067757 .01162 .01257 .01309 .00916 .00207 -.00020 .00030 |
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Ca1 .75 .20769 .75 .00786 .0084 .0073 .0078 0 -.0005 0 |
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Ca2 .25 .68150 .75 .00703 .0064 .0077 .0070 0 .0004 0 |
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Al .20069 .22470 .38092 .00837 .0091 .0089 .0071 .0002 .0000 .0002 |
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F1 .5997 .5949 .56404 .0165 .0170 .0201 .0122 -.0069 -.0017 -.0016 |
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F2 .5649 .8622 .68045 .0141 .0139 .0135 .0153 -.0004 .0054 -.0031 |
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F3 .0901 .4812 .32626 .0133 .0129 .0121 .0146 -.0013 -.0023 .0047 |
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F4 .4141 .3614 .69206 .0133 .0136 .0140 .0121 .0027 -.0017 -.0031 |
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F5 .0530 .7185 .56042 .0159 .0132 .0200 .0151 .0027 .0053 -.0009 |
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F6 .0154 -.0288 .67494 .0122 .0107 .0138 .0120 -.0022 -.0002 -.0012 |
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F7 .2750 -.0454 .43446 .0167 .0190 .0144 .0167 .0033 .0005 .0049 |
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HgB4O7 |
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Weil M |
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Acta Crystallographica E59 (2003) i40-i42 |
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HgB4O7, a member of the isotypic MIIB4O7 family (MII = Mg, Mn, Zn, Cd) |
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_database_code_amcsd 0010401 |
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8.3994 8.8066 14.1370 90 90 90 Pbca |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Hg .13938 .112248 .116933 .01136 .01536 .01114 .00757 -.00247 .00404 .00182 |
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B1 .4542 .2810 .0616 .0079 .010 .0087 .0050 .0002 -.0014 .0012 |
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B2 .5109 .3294 .2348 .0079 .011 .0084 .0045 .0015 -.0008 -.0017 |
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B3 .5165 .0632 .1609 .0076 .011 .0100 .0016 .0000 -.0001 -.0004 |
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B4 .7176 .1487 .0489 .0084 .012 .0098 .0037 -.0008 .0010 -.0013 |
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O1 .0426 .4173 .1895 .0106 .0181 .0094 .0042 .0032 .0009 .0019 |
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O2 .4003 .1332 .0933 .0082 .0088 .0110 .0049 -.0015 .0001 .0053 |
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O3 .3627 .3646 -.0064 .0120 .0129 .0116 .0115 -.0018 -.0048 .0066 |
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O4 .4651 .3834 .1474 .0104 .0194 .0065 .0053 .0022 -.0019 .0013 |
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O5 .5288 .1730 .2448 .0113 .0222 .0057 .0059 .0012 -.0040 -.0014 |
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O6 .6153 .2650 .0208 .0098 .0094 .0099 .0101 .0026 .0030 .0051 |
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O7 .6725 .0526 .1180 .0129 .0130 .0174 .0083 .0059 .0033 .0067 |
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| Download AMC data (View Text File)
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KPrF4 |
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Werner F, Weil M, Kubel F |
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Acta Crystallographica E59 (2003) i47-i49 |
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KPrF4 |
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_database_code_amcsd 0010403 |
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6.2727 3.7821 15.578 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K .27642 .75 .20181 .01499 .0110 .0213 .0126 0 .0006 0 |
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Pr .25113 .25 .438200 .00661 .00646 .00644 .00693 0 .00008 0 |
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F1 .1374 .25 .03669 .0128 .0106 .0131 .0147 0 .0026 0 |
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F2 -.0044 .75 .44107 .0102 .0099 .0097 .0109 0 .0005 0 |
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F3 .3956 .75 .36516 .0113 .0124 .0106 .0110 0 .0026 0 |
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F4 .0883 .25 .30555 .0143 .0170 .0158 .0101 0 -.0026 0 |
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ZnHg(AsO4)(OH) |
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Weil M |
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Acta Crystallographica E60 (2004) i25-i27 |
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ZnHg(AsO4)(OH) with a descloizite-type structure |
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_database_code_amcsd 0010422 |
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7.6826 6.2459 8.6691 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Zn 0 0 0 .00928 .0113 .0077 .0088 .0007 -.0005 .0004 |
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Hg .39038 .25 .82965 .01511 .01543 .02212 .00777 0 .00061 0 |
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As .35298 .25 .18336 .00693 .0074 .0072 .0062 0 -.00175 0 |
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O1 .3664 .0245 .2887 .0122 .0148 .0109 .0109 .0000 -.0029 .0016 |
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O2 .0141 .25 .4532 .0142 .0105 .023 .0097 0 -.0032 0 |
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O3 .1682 .25 .0768 .0108 .0082 .0072 .017 0 -.0059 0 |
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O4 .3611 .25 .5879 .0086 .0033 .012 .011 0 .0030 0 |
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H .264 .25 .556 .03 |
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| Download AMC data (View Text File)
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CsLa(PO3)4 |
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Sun T, Shen G, Wang X, Wang R, Wei J, Shen D |
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Acta Crystallographica E60 (2004) i28-i30 |
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CsLa(PO3)4 |
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_database_code_amcsd 0010423 |
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7.218 9.254 8.864 90 99.377 90 P2_1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cs .32599 .06604 -.17489 .03065 .0372 .0235 .0360 -.00028 .0202 -.00060 |
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La .20222 -.09932 .30272 .00782 .00746 .00934 .00701 .00021 .00226 -.00030 |
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P1 .9168 .17812 .07312 .0095 .0117 .0108 .0064 -.0004 .0023 .0008 |
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P2 .69456 -.02300 .22824 .0105 .0093 .0132 .0095 -.0018 .0029 .0009 |
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P3 .6474 .02504 .54399 .0102 .0102 .0105 .0099 -.0002 .0015 -.0014 |
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P4 .9393 -.20722 .62514 .0118 .0128 .0120 .0109 .0013 .0031 .0039 |
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O1 .8567 .2511 -.0743 .0190 .026 .018 .013 -.0003 .0039 .0034 |
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O2 .9607 .3021 .1993 .0179 .026 .012 .014 .0044 -.0011 -.0059 |
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O3 .0737 .0722 .0894 .0124 .0119 .016 .0096 .0023 .0032 .0031 |
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O4 .7305 .1060 .1170 .0161 .013 .020 .017 .0024 .0068 .0113 |
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O5 .4950 -.0665 .1825 .0170 .0110 .030 .0098 -.0041 .0018 -.0028 |
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O6 .8433 -.1333 .2329 .0181 .0135 .018 .024 .0006 .0082 .0008 |
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O7 .7231 .0573 .3886 .0191 .019 .023 .017 -.0119 .0083 -.0089 |
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O8 .4626 -.0448 .5110 .0229 .0101 .044 .014 -.0112 .0007 -.0029 |
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O9 .6624 .1584 .6349 .0297 .051 .018 .022 -.015 .011 -.0112 |
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O10 .7875 -.0875 .6333 .0442 .042 .060 .035 .039 .018 .014 |
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O11 .8521 -.3499 .5941 .0292 .048 .019 .016 -.018 -.009 .0059 |
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O12 .0770 -.1512 .5349 .0257 .024 .036 .022 .0024 .015 .0106 |
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| Download AMC data (View Text File)
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Fe7(AsO4)6 |
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Weil M |
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Acta Crystallographica E60 (2004) i139-i141 |
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FeII3FeIII4(AsO4)6, the first arsenate adopting the Fe7(PO4)6 structure type |
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_database_code_amcsd 0010440 |
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6.5738 8.0973 9.6190 104.843 107.936 101.842 P-1 |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .04429 .21905 .02428 .00576 .00552 .00603 .00569 .00182 .00199 .00211 |
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Fe2 .27791 .30598 .78591 .00756 .00772 .00636 .00962 .00272 .00438 .00263 |
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Fe3 .61854 .04663 .38694 .00539 .00512 .00577 .00541 .00156 .00213 .00206 |
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Fe4 0 .5 .5 .00820 .00996 .00604 .00992 .00331 .00505 .00266 |
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As1 .09889 .09851 .33515 .00456 .00419 .00505 .00442 .00184 .00152 .00145 |
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As2 .22972 .65095 .27056 .00464 .00390 .00471 .00449 .00089 .00125 .00103 |
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As3 .60165 .26719 .12624 .00507 .00423 .00557 .00513 .00150 .00123 .00207 |
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O1 .0104 .6977 .15721 .0085 .0057 .0131 .0091 .0048 .0025 .0066 |
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O2 .0672 .04996 .14577 .0077 .0117 .0067 .0048 .0029 .0028 .0027 |
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O3 .1298 .03464 .65593 .0077 .0050 .0080 .0096 .0008 .0042 .0018 |
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O4 .1344 .3082 .42980 .0134 .0172 .0060 .0172 .0048 .0085 .0007 |
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O5 .2090 .4370 .19878 .0118 .0152 .0057 .0105 .0031 .0027 -.0007 |
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O6 .2250 .70213 .45259 .0079 .0103 .0065 .0059 .0003 .0041 .0012 |
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O7 .3220 .03165 .41751 .0067 .0046 .0096 .0071 .0038 .0018 .0042 |
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O8 .5256 .22562 .72296 .0073 .0048 .0059 .0099 -.0003 .0036 .0012 |
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O9 .5524 .1248 .21822 .0137 .0163 .0118 .0104 -.0002 .0013 .0076 |
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O10 .6470 .7427 .00272 .0090 .0063 .0149 .0076 .0049 .0024 .0057 |
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O11 .7379 .4727 .26302 .0103 .0113 .0058 .0093 .0003 .0010 .0007 |
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O12 .7557 .2149 .02408 .0138 .0081 .0213 .0120 .0063 .0058 .0020 |
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| Download AMC data (View Text File)
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Cd3[Si3O9] |
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Weil M |
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Acta Crystallographica E61 (2005) i102-i104 |
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Parawollastonite-type Cd3[Si3O9] |
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_database_code_amcsd 0010446 |
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6.9463 7.2563 15.0697 90 94.791 90 P2_1/c |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Cd1 .01235 .37607 .248498 .00866 .00874 .00846 .00886 -.00002 .00115 .00004 |
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Cd2 .24957 .62788 .098674 .00993 .01053 .00889 .01051 .00156 .00171 .00156 |
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Cd3 .25370 .11992 .101523 .00989 .00982 .00962 .01035 -.00154 .00142 -.00174 |
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Si1 .23852 .16124 .41008 .00760 .0080 .0077 .0070 .00052 -.0003 -.0002 |
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Si2 .23940 .59016 .41056 .00734 .0082 .0073 .0064 -.00049 -.0005 -.00004 |
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Si3 .54611 .37667 .19864 .00723 .0064 .0077 .0075 -.00001 .0000 -.00018 |
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O1 .0431 .1232 .34626 .0103 .0089 .0137 .0084 -.0008 .0005 -.0009 |
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O2 .0428 .6305 .34907 .0109 .0090 .0141 .0093 -.0012 .0000 .0020 |
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O3 .2259 .3799 .01320 .0131 .0202 .0125 .0067 .0006 .0010 -.0011 |
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O4 .2314 .6289 .51484 .0132 .0235 .0107 .0053 -.0003 .0012 -.0007 |
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O5 .2977 .37608 .40041 .0137 .0182 .0067 .0165 .0005 .0044 .0000 |
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O6 .3173 .3745 .20452 .0106 .0058 .0162 .0099 -.0009 .0004 -.0008 |
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O7 .4167 .0551 .36594 .0121 .0110 .0100 .0150 .0020 -.0008 -.0044 |
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O8 .5842 .1982 .13334 .0120 .0105 .0104 .0149 .0017 .0001 -.0047 |
|
O9 .6954 .3759 .28588 .0100 .0077 .0147 .0074 .0012 -.0018 .0000 |
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| Download AMC data (View Text File)
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K2Fe[H(HPO4)2]F2 |
| |
Mi J X, Wang C X, Wei Z B, Chen F J, Xu C Y, Mao S Y |
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Acta Crystallographica E61 (2005) i143-i145 |
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K2Fe[H(HPO4)2]F2 |
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Locality: synthetic |
|
_database_code_amcsd 0010453 |
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4.7586 8.2530 10.758 90 92.845 90 P2_1/c |
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atom x y z |
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Fe .5 0 0 |
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P .98546 .75976 .91368 |
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K .50465 .10069 .33248 |
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F .3227 .09144 .85181 |
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O1 .2445 .80846 .98918 |
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O2 .7682 .88937 .89246 |
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O3 .8489 .61110 .96974 |
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O4 .0946 .7080 .78368 |
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H1 -.0280 .6572 .7383 |
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H2 .9460 .5261 .9938 |
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| Download AMC data (View Text File)
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MgTe2O5 |
| |
Weil M |
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Acta Crystallographica E61 (2005) i237-i239 |
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Redetermination of MgTe2O5 |
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Locality: synthetic |
|
_database_code_amcsd 0010460 |
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7.2391 10.6580 5.9880 90 90 90 Pbcn |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg 0 .44331 .25 .00966 .0094 .0092 .0104 0 -.0014 0 |
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Te .133353 .154562 .010001 .00856 .00683 .00788 .01098 .00041 -.00014 -.00088 |
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O1 .19064 .29457 .1816 .0145 .0138 .0109 .0189 .0010 -.0022 -.0049 |
|
O2 .35061 .06582 .0487 .0120 .0098 .0123 .0138 .0051 .0015 .0016 |
|
O3 0 .06250 .25 .0156 .0175 .0106 .0186 0 .0092 0 |
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| |
|
FeSO4 |
| |
Weil M |
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Acta Crystallographica E63 (2007) i192-i192 |
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The high-temperature beta modification of iron(II) sulfate |
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Locality: synthetic |
|
_database_code_amcsd 0010479 |
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8.7042 6.8013 4.7868 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe 0 0 0 .00895 .00881 .00821 .00984 -.00098 .00274 -.00160 |
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S .32185 .25 .02339 .00617 .00547 .00710 .00596 0 -.00039 0 |
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O1 .37412 .07077 .16234 .01162 .0131 .01013 .01163 .00265 -.00303 .00258 |
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O2 .15045 .25 .03136 .00953 .0056 .0089 .0141 0 .00039 0 |
|
O3 .37783 .25 .73194 .01058 .0124 .0119 .0075 0 .0027 0 |
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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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Multiple datasets can be concatenated into a single downloadable file by selecting the datasets and then clicking
Multiple datasets can be downloaded as individual files inside a ZIP archive by selecting the datasets and then clicking
Total number of retrieved datasets: 