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