American Mineralogist Crystal Structure Database

1 matching records for this search.

Whewellite
Download hom/whewellite.pdf
Tazzoli V, Domeneghetti M C
Download am/vol65/AM65_327.pdf
American Mineralogist 65 (1980) 327-334
The crystal structures of whewellite and weddellite: re-examination and
comparison
_database_code_amcsd 0000776
6.290 14.583 10.116 90 109.46 90 P2_1/c
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca1  .9676 .1243 .0546     0.67 .00615 .00080 .00151  .00015 .00164  .00004
Ca2  .9968 .1236 .4357     0.66 .00600 .00084 .00145 -.00001 .00161 -.00001
C1   .9832 .3201 .2452     0.80 .00875 .00038 .00251 -.00023 .00210  .00007
C2   .0009 .4270 .2492     0.77 .00756 .00098 .00143 -.00001 .00186 -.00011
C3   .5189 .1266 .1812     1.07 .00592 .00177 .00256 -.00010 .00170 -.00004
C4   .4505 .1173 .3131     1.08 .00630 .00190 .00237 -.00010 .00207 -.00002
O1   .9756 .2826 .1322     1.16 .01518 .00091 .00211 -.00028 .00334 -.00027
O2   .0066 .4659 .1395     1.14 .01471 .00086 .00231 -.00017 .00361  .00015
O3   .9799 .2819 .3550     1.17 .01596 .00088 .00213 -.00040 .00348  .00004
O4   .0073 .4658 .3614     1.21 .01574 .00091 .00242 -.00040 .00364 -.00037
O5   .3614 .1418 .0690     2.20 .00672 .00553 .00262  .00067 .00137  .00094
O6   .7245 .1227 .1974     1.16 .00601 .00219 .00259  .00025 .00214  .00014
O7   .2438 .1229 .2957     1.31 .00490 .00268 .00293  .00002 .00190 -.00014
O8   .6073 .1068 .4264     2.24 .00661 .00577 .00254  .00087 .00160  .00053
H11  .4870 .3720 .0510 .85 5.00
H21  .5100 .3640 .4260 .86 5.00
H22  .5300 .3670 .3200 .86 5.00
OW1  .3932 .3459 .1022 .85 1.81 .01124 .00317 .00358  .00052 .00298  .00099
OW2  .5913 .3829 .3908 .86 4.48 .00834 .01332 .00280 -.00019 .00196 -.00091
OW10  .388  .396  .099 .15  1.8
OW20  .584  .409  .392 .14  4.5
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