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Krausite |
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Graeber E J, Morosin B, Rosenzweig A |
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American Mineralogist 50 (1965) 1929-1936 |
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The crystal structure of krausite, KFe(SO4)2.H2O |
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_database_code_amcsd 0000141 |
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7.908 5.152 8.988 90 102.75 90 P2_1/m |
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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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Fe .0892 1/4 .2277 .005047 .014844 .002576 0 -.000662 0 |
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K .5742 1/4 .2153 .005913 .029480 .005914 0 -.000518 0 |
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S1 .6655 1/4 .6533 .005350 .015042 .003806 0 -.001080 0 |
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S2 .1555 1/4 .8812 .003854 .013186 .002811 0 -.000447 0 |
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O1 .7401 1/4 .5191 .011767 .026231 .004694 0 .000828 0 |
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O2 .4779 1/4 .6242 .006022 .023029 .011516 0 -.004466 0 |
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O3 .7279 .0171 .7494 .009825 .018894 .005960 .007348 .003335 .005015 |
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O4 .0602 1/4 .0057 .008422 .019553 .001926 0 -.001534 0 |
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O5 .3416 1/4 .9363 .005442 .032560 .005400 0 -.002743 0 |
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O6 .1015 .0154 .7848 .008859 .018442 .005465 -.006134 .004204 -.005087 |
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Wat7 .1069 1/4 .4563 .011313 .028199 .003208 0 .000163 0 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
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Krausite |
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Effenberger H, Pertlik F, Zemann J |
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American Mineralogist 71 (1986) 202-205 |
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Refinement of the crystal structure of krausite: a mineral with an |
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interpolyhedral oxygen-oxygen contact shorter than the hydrogen bond |
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_database_code_amcsd 0001008 |
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7.920 5.146 9.014 90 102.76 90 P2_1/m |
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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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K .5746 .25 .2150 .004483 .018220 .005919 0 .000663 0 |
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Fe .0896 .25 .2278 .005196 .009346 .003849 0 .001068 0 |
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S1 .6653 .25 .6531 .005237 .009535 .005046 0 .000037 0 |
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O1 .7399 .25 .5191 .011229 .017465 .005790 0 .001693 0 |
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O2 .4794 .25 .6210 .004777 .023130 .010254 0 -.000920 0 |
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O3 .7287 .0179 .7499 .007710 .011518 .006760 .003962 .002393 .002100 |
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S2 .1554 .25 .8817 .004148 .007647 .003817 0 .001141 0 |
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O4 .0619 .25 .0062 .007458 .008591 .004108 0 .001878 0 |
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O5 .3414 .25 .9354 .003813 .023979 .007019 0 -.000258 0 |
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O6 .1014 .0167 .7861 .007207 .011612 .006178 -.002453 .003129 -.002542 |
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O7 .1035 .25 .4554 .011732 .016804 .005434 0 .000699 0 |
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H .145 .368 .488 .70 |
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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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