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