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