Monetite
Catti M, Ferraris G, Filhol A
Acta Crystallographica B33 (1977) 1223-1229
Hydrogen bonding in the crystalline state. CaHPO4 (monetite),
P-1 or P1? A novel neutron diffraction study
Locality: Synthetic
_database_code_amcsd 0009584
6.910 6.627 6.998 96.34 103.82 88.33 P-1
atom     x     y     z occ B(1,1) B(2,2) B(3,3)  B(1,2) B(1,3)  B(2,3)
Ca1  .2947 .4353 .2719     .00344 .00587 .00520  .00017 .00137 -.00146
Ca2  .1754 .8373 .6664     .00633 .00322 .00498 -.00022 .00016  .00095
P1   .2077 .3790 .7207     .00238 .00270 .00284  .00005 .00088  .00022
P2   .2962 .9436 .2082     .00416 .00438 .00339  .00101 .00093  .00011
O1   .3234 .3322 .9373     .00555 .00685 .00301  .00107 .00104  .00123
O2   .3514 .4919 .6324     .00360 .00518 .00449 -.00079 .00154  .00134
O3   .1390 .1806 .5964     .00522 .00322 .00531 -.00045 .00066 -.00078
O4   .0394 .5228 .7459     .00322 .00438 .00717  .00090 .00176  .00011
O5   .3329 .8363 .0168     .00527 .01031 .00410  .00198 .00077 -.00207
O6   .4592 .1042 .3007     .00499 .00772 .00963 -.00198 .00071 -.00292
O7   .0994 .0673 .1637     .00460 .00783 .00432  .00271 .00088  .00016
O8   .2880 .7917 .3537     .01277 .00720 .00870  .00418 .00623  .00477
H1       0     0     0     .01049 .01504 .01845  .00396 .00634  .00376
H2   .4605 .2588 .9506     .01293 .01360 .00788  .00017 .00231  .00089
H3   .5293 .1160 .4683  .5 .02859 .03763 .02557  .01810 .01808  .01539