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Picropharmacolite |
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Catti M, Ferraris G, Ivaldi G |
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American Mineralogist 66 (1981) 385-391 |
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The crystal structure of picropharmacolite, Ca4Mg(HAsO4)2(AsO4)2*11H2O |
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_database_code_amcsd 0000825 |
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13.547 13.500 6.710 99.85 96.41 91.60 P-1 |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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As1 .4780 .1321 .2007 .002765 .000850 .003481 -.000700 -.000566 -.001147 |
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As2 .3966 .4164 .0624 .002074 .001133 .005801 .000420 -.000850 -.000573 |
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As3 .7177 .2856 .5546 .001936 .000991 .004061 -.000280 .000283 -.001433 |
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As4 .8093 .0155 .7877 .003180 .001416 .005221 -.000140 -.000566 -.001433 |
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Ca1 .6347 .3305 .0702 .004010 .000425 .005221 -.000420 -.001133 -.001147 |
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Ca2 .4987 .3725 .5677 .004010 .000567 .004641 -.000560 .000283 -.000573 |
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Ca3 .5733 .0881 .7256 .002489 .001416 .007541 -.000700 -.000566 -.001433 |
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Ca4 .6965 .0195 .2559 .003318 .000850 .006381 -.000700 .001699 -.000287 |
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Mg .8739 .1952 .2149 .002489 .001133 .004061 .000420 -.001416 .000287 |
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O1 .427 .229 .336 1.3 |
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O2 .394 .050 .060 1.7 |
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O3 .559 .171 .065 2.1 |
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O4 .540 .066 .360 1.8 |
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OH5 .310 .321 .091 2.3 |
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O6 .334 .499 -.033 1.8 |
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O7 .463 .457 .285 1.6 |
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O8 .472 .358 -.096 1.2 |
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O9 .637 .253 .713 0.6 |
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O10 .658 .367 .430 2.1 |
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O11 .822 .338 .708 1.7 |
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O12 .752 .192 .381 0.6 |
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O13 .919 .045 .727 2.3 |
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O14 .784 .087 .011 1.8 |
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OH15 .813 -.110 .822 2.4 |
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O16 .713 .021 .608 1.3 |
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Wat1 .818 .325 .087 1.4 |
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Wat2 .319 .412 .573 1.7 |
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Wat3 .400 .152 .686 1.5 |
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Wat4 .814 -.115 .239 2.9 |
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Wat5 .986 .189 .033 3.8 |
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Wat6 .960 .299 .437 2.4 |
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Wat7 .932 .082 .348 3.1 |
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Wat8 .835 .745 .493 2.6 |
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Wat9 .887 .656 .019 2.9 |
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Wat10 .888 .517 .678 2.5 |
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Wat11 .908 .502 .267 2.4 |
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| Download AMC data (View Text File) Download CIF data (View Text File) Download diffraction data (View Text File) View JMOL 3-D Structure (permalink)
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