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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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Haidingerite |
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Ferraris G, Jones D W, Yerkess J |
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Acta Crystallographica B28 (1972) 209-214 |
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A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) |
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Sample: neutron refinement |
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Locality: synthetic |
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_database_code_amcsd 0009420 |
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6.904 16.161 7.935 90 90 90 Pcnb |
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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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Ca .6250 .0471 .1829 .002570 .001445 .005718 .000022 .000228 .000000 |
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As .1277 .1090 .0590 .70 |
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O1 .2190 .1996 .1438 .010175 .002699 .008497 -.000762 -.003331 -.000136 |
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O2 -.0372 .0736 .1928 .020140 .002048 .017629 -.002913 -.001186 .000897 |
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O3 .0483 .1320 -.1324 .016574 .005178 .006988 .000112 -.002145 .000390 |
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O4 .3029 .0359 .0594 .005402 .000957 .007703 -.000359 -.001460 -.000273 |
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Ow5 .6223 .1595 -.0076 .001469 .001790 .005122 -.000336 .000639 .000351 |
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H1 .3121 .1834 .2342 .004353 .001627 .004368 -.000090 -.000776 .000253 |
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H2 .6844 .2113 .0111 .001678 .001187 .006909 .000448 -.000639 -.000390 |
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H3 .5806 .1522 -.1199 .009965 .001656 .007822 -.000762 -.003331 .000253 |
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Haidingerite |
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Ferraris G, Jones D W, Yerkess J |
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Acta Crystallographica B28 (1972) 209-214 |
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A neutron and X-ray refinement of the crystal structure of CaHAsO4*H2O (haidingerite) |
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Sample: X-ray refinement |
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Locality: synthetic |
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_database_code_amcsd 0009421 |
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6.904 16.161 7.935 90 90 90 Pcnb |
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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 .6263 .0476 .1841 .008392 .001838 .006551 .000090 -.000913 .000760 |
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As .1283 .1090 .0589 .007186 .000000 .003573 .003137 .005294 .000078 |
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O1 .2249 .2007 .1428 .018672 .001101 .007782 .001748 -.006800 -.000624 |
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O2 -.0413 .0744 .1909 .006871 .001656 .007068 -.001076 .001141 -.002105 |
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O3 .0547 .1324 -.1336 .015892 .001723 .006512 -.000739 .005978 .000078 |
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O4 .3005 .0365 .0549 .010700 .001589 .009410 .002890 -.000228 -.000702 |
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Wat .6239 .1603 -.0064 .014686 .001053 .006948 -.001905 -.006069 -.000546 |
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Svenekite |
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Ferraris G, Jones D W, Yerkess J |
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Acta Crystallographica B28 (1972) 2430-2437 |
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A neutron diffraction study of the crystal structure of calcium |
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bis(dihydrogen arsenate), Ca(H2AsO4)2 |
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Locality: synthetic |
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_database_code_amcsd 0018340 |
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8.558 7.697 5.721 92.35 109.52 109.59 P-1 |
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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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As1 .34157 .23990 -.01476 .00298 .00406 .00744 .00079 .00207 .00131 |
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As2 .18712 .76648 .33085 .00325 .00387 .00779 .00121 .00182 .00046 |
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Ca1 .0815 .1866 .3125 .00592 .00558 .00992 .00196 .00307 .00145 |
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O1 .1741 .0617 .0032 .00449 .00480 .01036 .00046 .00289 .00112 |
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O2 .3785 .4014 .2368 .00614 .00666 .01152 .00084 .00364 -.00098 |
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O3 .5417 .2082 .0734 .00472 .00886 .01355 .00303 .00257 .00210 |
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O4 .3109 .3252 -.2793 .00587 .00534 .00886 .00074 .00201 .00204 |
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O5 .0454 .6701 .0306 .00743 .00367 .01027 .00168 .00037 .00065 |
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O6 .1255 .9065 .4759 .00605 .00539 .01143 .00271 .00420 .00105 |
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O7 .1701 .5672 .4665 .00690 .00602 .01214 .00261 .00245 .00322 |
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O8 .3971 .8595 .3405 .00414 .00803 .01462 .00121 .00402 -.00039 |
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H1 .5672 .1760 -.0775 .00730 .01372 .02507 .00434 .00565 .00079 |
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H2 .4895 .5151 .2763 .00890 .00769 .02179 -.00032 .00295 -.00184 |
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H3 .2593 .5993 .6362 .01287 .01886 .01860 .00705 .00144 .00672 |
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H4 0 .5 0 .01011 .01470 .01639 .00453 .00251 .00336 |
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H5 .5 0 .5 .01175 .01646 .02835 .00784 .00992 .00876 |
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Analcime |
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Ferraris G, Jones D W, Yerkess J |
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Zeitschrift fur Kristallographie 135 (1972) 240-252 |
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A neutron-diffraction study of the crystal structure of analcime, NaAlSi2O6*H2O |
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Locality: Cyclopean Islands, Catania Province, Sicily, Italy |
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Note: z(O1) corrected to match reported bond lengths |
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_database_code_amcsd 0010728 |
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13.73 13.73 13.73 90 90 90 Ia-3d |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na .125 0 .25 2/3 .0044 .0039 .0039 0 0 -.0017 |
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Al .66208 -.41208 .125 1/3 .00163 .00163 .00194 -.00013 .00014 .00014 |
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Si .66208 -.41208 .125 2/3 .00163 .00163 .00194 -.00013 .00014 .00014 |
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O .10428 .13440 .71932 .00401 .00482 .00219 .00058 .00062 .00031 |
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Ow .125 .125 .125 .0088 .0088 .0088 .0027 .0027 .0027 |
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H1 .0791 .0791 .0791 .25 .0133 .0133 .0133 -.0020 -.0020 -.0020 |
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H2 .1402 .1006 .0548 .25 .0084 .0153 .0079 .0006 .0043 .0006 |
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| Download AMC data (View Text File)
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