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Magnesiocopiapite |
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Majzlan J, Kiefer B |
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The Canadian Mineralogist 44 (2006) 1227-1237 |
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An X-ray and neutron-diffraction study of synthetic ferricopiapite, |
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Fe14/3(SO4)6(OD,OH)2(D2O,H2O)20, and ab-initio calculations on the structure of |
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magnesiocopiapite MgFe4(SO4)6(OH)2(H2O)20 |
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Note: hypothetical structure from ab-initio calculations |
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_database_code_amcsd 0006122 |
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7.5515 18.601 7.4460 95.49 102.71 98.71 P-1 |
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atom x y z |
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MgA 0 0 0 |
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Fe1 .7836 .3157 .5376 |
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Fe2 .6077 .6695 .8163 |
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S1 .8382 .7405 .2361 |
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S2 .8059 .4207 .2086 |
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S3 .6299 .1921 .1771 |
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O1 .7549 .6773 .0812 |
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O2 .6913 .7694 .3067 |
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O3 .0488 .2915 .6072 |
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O4 .0427 .2029 .8290 |
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O5 .6095 .3955 .0995 |
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O6 .8230 .4928 .3208 |
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O7 .8619 .3643 .3318 |
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O8 .9304 .4260 .0804 |
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O9 .5299 .1163 .1457 |
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O10 .5024 .7573 .8859 |
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O11 .7777 .1995 .0733 |
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O12 .7133 .2141 .3828 |
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Oh13 .4671 .6593 .5547 |
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Ow14 .6826 .2754 .7538 |
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Ow15 .8785 .4122 .7113 |
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Ow16 .2359 .9472 .0913 |
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Ow17 .7046 .5743 .7514 |
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Ow18 .0331 .9841 .7333 |
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Ow19 .8361 .7282 .7434 |
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Ow20 .1595 .1012 .0446 |
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Ow21 .7558 .9231 .4343 |
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Ow22 .5139 .5566 .2777 |
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Ow23 .5966 .0801 .5477 |
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H1 .4954 .6221 .4641 |
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H2 .2597 .7512 .1468 |
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H3 .4536 .7387 .2660 |
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H4 .1086 .5869 .1523 |
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H5 .0131 .5541 .3082 |
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H6 .2208 .8973 .0229 |
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H7 .3514 .9729 .0723 |
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H8 .1650 .4265 .1880 |
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H9 .3709 .4759 .2558 |
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H10 .8823 .9822 .3193 |
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H11 .0697 .0419 .3717 |
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H12 .1451 .2796 .3835 |
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H13 .0428 .2503 .1741 |
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H14 .2955 .1103 .0886 |
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H15 .1275 .1390 .9643 |
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H16 .6272 .9274 .4448 |
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H17 .7478 .8705 .3939 |
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H18 .6356 .5405 .2943 |
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H19 .4928 .5773 .1597 |
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H20 .6787 .0735 .6649 |
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H21 .6542 .1239 .5051 |
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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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Magnesiocopiapite |
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Susse P |
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Zeitschrift fur Kristallographie 135 (1972) 34-55 |
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Crystal structure and hydrogen bonding of copiapite |
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Locality: Alcaparrosa, Chile |
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_database_code_amcsd 0010726 |
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7.342 18.818 7.389 91.45 102.15 98.85 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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Mg 0 0 0 1.95 .008475 .001589 .009953 .000989 .001714 .000635 |
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Fe1 .6861 .3326 .4944 .95 .004138 .001067 .003414 .000399 .000098 .000411 |
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Fe2 .6833 .6800 .8980 .89 .002393 .001067 .004808 .000342 -.000196 .000448 |
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S1 .9461 .7338 .3113 1.13 .004437 .001284 .004472 .000285 .000636 .000579 |
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S2 .7221 .4200 .1318 1.09 .004337 .001139 .004664 .000209 .000539 .000598 |
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S3 .5945 .2057 .1675 1.12 .003838 .001103 .005770 .000456 .000441 .000299 |
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O1 .774 .6993 .172 1.72 .003539 .002039 .011588 .000019 .000343 .000504 |
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O2 .881 .7607 .469 1.81 .014307 .001531 .005674 .001369 .003525 .000560 |
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O3 .944 .3248 .631 1.79 .007527 .001132 .014233 .001217 .002056 .001009 |
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O4 .943 .2103 .771 1.87 .008774 .001880 .008463 -.000666 .002840 .001139 |
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O5 .551 .3702 .037 .90 .001944 .001923 .005001 -.000076 -.001811 .000448 |
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O6 .671 .4905 .166 1.84 .015703 .000769 .009040 .000837 .001567 .000112 |
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O7 .807 .3917 .311 1.37 .006281 .001364 .005097 .000418 .000098 .000467 |
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O8 .857 .4254 .011 1.30 .005882 .002221 .006347 .000285 .003525 .001980 |
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O9 .580 .1272 .178 1.72 .007826 .000849 .012935 .000571 .000636 .000093 |
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O10 .597 .7757 .893 1.09 .003539 .001415 .004231 .000152 -.000343 .000019 |
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O11 .712 .2317 .038 1.54 .005085 .001894 .006972 .000552 .001860 .000486 |
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O12 .682 .2406 .357 1.55 .008724 .001495 .005530 .001426 .000685 .000392 |
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OH13 .567 .6562 .635 1.41 .007029 .001451 .005674 -.000380 .002497 .000579 |
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Wat14 .572 .2788 .694 1.74 .010518 .001669 .006251 .000361 .003721 -.000056 |
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Wat15 .706 .4262 .647 1.87 .010219 .001611 .007261 .000989 .001371 .000766 |
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Wat16 .758 .9491 .076 2.69 .010070 .002431 .013800 -.000590 .002889 -.000131 |
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Wat17 .778 .5834 .919 1.64 .006082 .001335 .012117 .001141 .002154 .001420 |
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Wat18 .854 .9923 .728 3.42 .022383 .002395 .013848 .002492 .001469 .000766 |
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Wat19 .919 .7206 .818 1.85 .006481 .001901 .011300 -.000209 .003672 .001177 |
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Wat20 .912 .0976 .035 3.04 .021784 .001502 .017406 .001826 .006609 .000467 |
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Wat21 .725 .8934 .418 3.10 .017099 .001959 .014858 .000685 .002497 .000205 |
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Wat22 .768 .5601 .509 2.22 .015753 .001386 .009809 .000666 .004651 .000654 |
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Wat23 .657 .1007 .570 3.11 .018445 .002017 .016204 .001008 .002497 .002335 |
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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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