American Mineralogist Crystal Structure Database

1 matching records for this search.

Ca(H2O)3(C2O4)
 
Deganello S, Kampf A R, Moore P B
Download am/vol66/AM66_859.pdf
American Mineralogist 66 (1981) 859-865
The crystal structure of calcium oxalate trihydrate Ca(H2O)3(C2O4)
_database_code_amcsd 0000844
7.145 8.600 6.099 112.30 108.87 89.92 P-1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Ca    .2810  .3079  .2161  .0110  .0058  .0127  .0002  .0050  .0026
C1   -.4015  .0501  .1082  .0124  .0100  .0297 -.0011  .0064  .0025
C2    .4285  .4439 -.1331  .0105  .0082  .0184 -.0008  .0037  .0038
O1   -.4113  .1936  .2612  .0138  .0086  .0334  .0001  .0049 -.0044
O2    .2479  .0225 -.1109  .0119  .0106  .0342  .0010  .0060 -.0010
O3    .2846  .3558 -.1421  .0205  .0198  .0202 -.0109  .0038  .0061
O4    .4643  .4484 -.3198  .0153  .0101  .0157 -.0026  .0058  .0042
Wat1  .1370  .1275  .3608  .0141  .0138  .0187 -.0046  .0008  .0047
Wat2  .1240 -.4439  .3688  .0120  .0116  .0362  .0012 -.0008 -.0014
Wat3  .0815 -.2452  .0550  .0206  .0129  .0385  .0004  .0022  .0091
H1     .014   .434   .646
H2     .803   .345   .487
H3     .865   .326   .853
H4     .989   .101   .313
H5     .211   .165   .540
H6     .823   .136   .808
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