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