American Mineralogist Crystal Structure Database

1 matching records for this search.

Natrophosphate
Download hom/natrophosphate.pdf
Baur W H, Tillmanns E
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=30&spage=2218
Acta Crystallographica B30 (1974) 2218-2224
Salt hydrates. X. The crystal structure determinations of heptasodium fluoride
bisphosphate 19-hydrate and heptasodium fluoride bisarsenate 19-hydrate and
the computer simulation of the isomorphous vanadate salt
Note: not all H were located
Locality: synthetic
_database_code_amcsd 0009515
27.7550 27.7550 27.7550 90 90 90 *Fd3c
.375 .375 .375
atom      x      y      z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Na   .48768 .08448 .01325          .00097 .00107 .00084 -.00009  .00003  .00003
NaA  .20173 .20173 .20173  .5      .00155 .00155 .00155 -.00003 -.00003 -.00003
P1     .125   .125   .125          .00068 .00068 .00068       0       0       0
P2     .875   .125   .125          .00061 .00061 .00045       0       0       0
O1   .13886 .07914 .09940 1/3      .00175 .00126 .00136  .00013  .00019 -.00064
O2   .40697 .08099 .13524          .00081 .00071 .00087  .00013 -.00006  .00006
Ow3  .07205 .00249 .09648          .00084 .00123 .00094 -.00006 -.00016  .00016
Ow4  .40311 .07079 .01069          .00094 .00094 .00087  .00026 -.00009  .00000
Ow5  .28464 .03587 .08242          .00272 .00110 .00120 -.00064  .00058 -.00013
F         0      0      0          .00077 .00077 .00077  .00003  .00003  .00003
WatA .20173 .20173 .20173  .5      .00155 .00155 .00155 -.00003 -.00003 -.00003
H31    .094   .023   .112      3.1
H32    .275   .136   .084      3.1
H42a   .382   .086   .034  .5  2.9
H42b   .418   .016   .113  .5  2.9
H52    .445   .166   .060      5.2
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