American Mineralogist Crystal Structure Database

1 matching records for this search.

Pharmacolite
Download hom/pharmacolite.pdf
Ferraris G, Jones D W, Yerkess J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=27&spage=349
Acta Crystallographica B27 (1971) 349-354
Determination of hydrogen atom positions in the crystal structure of
pharmacolite, CaHAsO4(H2O)2, by neutron diffraction
Locality: Andreasberg, Harz Mts, Lower Saxony, Germany
_database_code_amcsd 0009386
5.9745 15.4340 6.2797 90 114.83 90 Ia
atom      x      y       z  B(1,1)  B(2,2)  B(3,3)   B(1,2)   B(1,3)   B(2,3)
Ca    .2605  .8262   .0093 .008486 .000810 .008313  .000179  .003560  .000171
As   .25320 .32425 -.01400 .003622 .000520 .007851  .000155  .001917 -.000168
O2    .5340  .2786   .0991 .019558 .001469 .032327  .000299  .018607 -.001705
O1    .2391  .3746   .2260 .038265 .002099 .019242 -.001195  .018607  .001137
O3    .1941  .3978  -.2238 .028911 .002939 .024630  .000299  .021034  .000000
O4    .0273  .2503  -.1177 .045068 .002204 .020782  .001195  .012944  .000853
O5    .1414  .9257   .2435 .037415 .004303 .023860 -.000896  .008899  .001705
O6    .2671  .9456   .7685 .019047 .000850 .011853 -.000508  .008737 -.000767
H1    .1512  .3328   .3009 .005102 .001102 .012007 -.000090 -.000405 -.001080
H2    .1567  .9880   .2466 .010884 .001690 .011237  .001404  .004854  .001677
H3   -.0196  .9137   .2459 .004847 .000976 .010622  .000149  .001537  .000654
H4    .2643  .0075   .7800 .016667 .001165 .020551 -.000329  .012782 -.001876
H5    .2536  .9348   .6202 .026190 .001375 .020089 -.000358  .014077  .000711
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