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