American Mineralogist Crystal Structure Database

1 matching records for this search.

Dorfmanite
Download hom/dorfmanite.pdf
Catti M, Ferraris G, Franchini-Angela M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=33&spage=3449
Acta Crystallographica B33 (1977) 3449-3452
The crystal structure of Na2HPO4*2H2O. Competition between coordination and hydrogen bonds
Locality: synthetic
Note: displacement parameters from ICSD, Biso(H1) invented
_database_code_amcsd 0009612
16.8720 10.359 6.599 90 90 90 Pbca
atom      x      y      z Biso  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Na1  .77105 .23198 .82964      .001642 .002633 .007234  .000186  .000561  .000000
Na2  .00021 .14973 .64229      .001467 .003891 .010391 -.000172 -.000359 -.001353
P    .66256 .48293 .62163      .000782 .001771 .005109  .000000  .000000 -.000183
O1    .6491  .5210  .8438      .001774 .003471 .006602  .000029  .000382 -.000841
O2    .6937  .3463  .5998      .001352 .002190 .009817  .000157  .000314 -.000073
O3    .5903  .5103  .4941      .001247 .003425 .010391  .000157 -.001055  .000146
Oh4   .7320  .5792  .5489      .001256 .002609 .010161 -.000186  .000831 -.000256
Ow1   .5676  .1837  .5504      .001484 .004543 .011884 -.000215  .000651 -.000841
Ow2   .8958  .3206  .6820      .002046 .004170 .011539  .000129  .000427 -.000110
H1     .586   .115   .491  2.1
H2     .605   .230   .553  2.5
H3     .901   .381   .778  1.6
H4     .889   .373   .566  1.7
H5     .772   .536   .479  1.3
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