Defernite
Peacor D R, Sarp H, Dunn P J, Innes J, Nelen J A
American Mineralogist 73 (1988) 888-893
Defernite from the Kombat mine, Namibia: A second occurence, structure
refinement, and crystal chemistry
_database_code_amcsd 0001193
17.82 22.76 3.629 90 90 90 Pnam
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 .7112 .0826 .25 .0165 .0234 .0123 -.0013 0 0
Ca2 .5322 .4276 .25 .0174 .0179 .0112 -.0019 0 0
Ca3 .3711 .1788 .25 .0245 .0174 .010 -.0019 0 0
Ca4 .6214 .6586 .25 .0172 .0187 .0106 -.0005 0 0
Ca5 .7702 .9078 .25 .0183 .0226 .0125 -.0026 0 0
Ca6 .9748 .5756 .25 .0156 .0195 .0130 -.0001 0 0
C1 .3710 .4712 .25 .0087 .0212 .0076 .0089 0 0
C2 .8685 .4689 .25 .74 .0089 .0088 .0334 .0037 0 0
Si .8685 .4689 .25 .26 .0089 .0088 .0334 -.0037 0 0
OH1 .1532 .1113 .25 .0105 .0403 .0230 .0000 0 0
OH2 .7162 .8154 .25 .0228 .0297 .0165 -.0039 0 0
OH3 .0889 .3840 .25 .0255 .0253 .0095 .0039 0 0
OH4 .2509 .8573 .25 .0171 .0298 .0132 -.0043 0 0
OH5 .0470 .6620 .25 .0175 .0233 .0139 -.0007 0 0
OH6 .4021 .2790 .25 .0342 .0122 .0113 .0023 0 0
OH7 .4957 .6310 .25 .0180 .0212 .0096 -.0021 0 0
O1C1 .3811 .4141 .25 .0394 .0086 .0167 -.0010 0 0
O2C1 .4325 .5039 .25 .0121 .0279 .0131 -.0027 0 0
O3C1 .3059 .4931 .25 .0181 .0312 .0573 -.0027 0 0
O1C2 .9477 .4633 .25 .0351 .0318 .0170 .0116 0 0
O2C2 .8220 .4227 .25 .88 .0111 .0151 .0643 .0001 0 0
O3C2 .8435 .5267 .25 .88 .0184 .0189 .0177 -.0016 0 0
OH8 .3918 .7484 .25 .39 .0426 .0007 .3496 .0024 0 0
OH9 .3622 .7499 .0571 .12 .0338
OH10 .1294 .2514 .25 .08 .0142
OH11 .0810 .2415 .0935 .16 .0331
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Defernite
Armbruster T, Yang P, Liebich B W
American Mineralogist 81 (1996) 625-631
Mechanism of the SiO4 for CO3 substitution in defernite,
Ca6(CO3)1.58(Si2O7)0.21(OH)7[Cl0.50(OH)0.08(H2O)0.42]: A single-crystal X-ray
study at 100 K
_database_code_amcsd 0001795
17.744 22.601 3.633 90 90 90 Pnam
atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca1 .71084 .08323 .25 .763 .0090 .0140 .0060 -.0003 0 0
Ca2 .53158 .42685 .25 .578 .0079 .0086 .0055 -.00020 0 0
Ca3 .36989 .17931 .25 .736 .0128 .0092 .0060 -.0025 0 0
Ca4 .62081 .65941 .25 .549 .0075 .0079 .0055 -.00070 0 0
Ca5 .77072 .90686 .25 .693 .0086 .0109 .0068 -.0015 0 0
Ca6 .97448 .57623 .25 .702 .0074 .0098 .0094 -.00018 0 0
C1 .37222 .47117 .25 .68 .0099 .0104 .0055 -.0007 0 0
O1 .56809 .49527 .75 .70 .0079 .0102 .0086 -.0016 0 0
O2 .61760 .58571 .75 .96 .0175 .0082 .0107 -.0003 0 0
O3 .69361 .50731 .75 1.23 .0080 .0164 .0224 .0000 0 0
Si2 .3693 .0308 .307 .420 .27
O4S .3480 .0359 .75 .420 1.4 .008 .042 .002 .005 0 0
O5S .3451 -.0349 .203 .420 .8 .010 .006 .015 .002 .000 -.002
O6S .4593 .0342 .25 .420 .71 .003 .012 .012 .001 0 0
O7S .3223 .0848 .147 .420 .82 .008 .005 .018 -.001 -.002 .006
C2 .3691 .0306 .25 .580 1.2 .016 .021 .010 -.001 0 0
O5 .3444 -.0227 .25 .580 .95 .014 .009 .014 .004 0 0
O6 .4407 .0404 .25 .580 1.12 .008 .020 .015 -.001 0 0
O7 .3221 .0744 .25 .580 1.07 .014 .007 .019 .000 0 0
O8 .08948 .38194 .25 1.16 .0124 .0192 .0123 -.0021 0 0
O9 .24815 .85827 .25 .92 .0119 .0122 .0110 .0004 0 0
O10 .04826 .66228 .25 .82 .0107 .0114 .0090 -.0010 0 0
O11 .40225 .28006 .25 .85 .0128 .0098 .0097 -.0001 0 0
O12 .49567 .63179 .25 .78 .0108 .0119 .0069 -.0008 0 0
O13 .15225 .11250 .25 .89 .0097 .0120 .0123 -.0009 0 0
O14 .71552 .81385 .25 1.11 .0113 .0180 .0128 -.0004 0 0
Cl1 .8883 .75150 .1149 .249 2.95 .027 .0149 .070 .0005 -.003 -.0015
OCh2 .9238 .7586 .569 .156 3.8
OCh3 .8519 .7457 .75 .051 1.9
OCh4 .930 .757 .25 .025 3.3
OCh5 .857 .744 .25 .031 3.95
H8 .911 .655 .75 3.95
H9 .775 .669 .25 3.95
H10 .520 .813 .25 3.95
H11 .552 .724 .75 3.95
H12 .466 .661 .25 3.95
H13 .644 .354 .25 3.95
H14 .747 .788 .25 3.95
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