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Pyrrhotite |
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de Villiers J P R, Liles D C, Becker M |
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American Mineralogist 94 (2009) 1405-1410 |
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The crystal structure of a naturally occurring 5C pyrrhotite |
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from Sudbury, its chemistry, and vacancy distribution |
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Locality: Copper Cliff North Mine, Sudbury, Canada |
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_database_code_amcsd 0004985 |
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6.893 11.939 28.635 90 90 90 Cmca |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .5 0 .5 .76 .019 .016 .036 .005 0 0 -.006 |
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Ni1 .5 0 .5 .24 .019 .016 .036 .005 0 0 -.006 |
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Fe2 .25 .25 .5 .019 .026 .019 .011 -.011 -.003 -.004 |
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Fe3 0 -.0017 .6978 .018 .023 .020 .012 0 0 .005 |
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Fe4 .5 .0140 .6007 .016 .030 .015 .003 0 0 .000 |
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Fe5 0 .4855 .7008 .022 .036 .016 .012 0 0 .006 |
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Fe6 0 -.0012 .5947 .857 .018 .035 .009 .009 0 0 -.005 |
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Fe7 .2732 .2395 .6015 .017 .010 .026 .015 .002 .000 .02 |
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Fe8 .2311 .2569 .7015 .775 .018 .010 .025 .018 .006 -.001 -.04 |
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S1 .5 .1683 .4466 .012 .012 .009 .016 0 0 -.005 |
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S2 0 .1650 .6483 .008 .006 .009 .009 0 0 -.001 |
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S3 0 .3326 .7531 .008 .005 .009 .011 0 0 .001 |
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S4 .25 .0806 .75 .009 .004 .011 .012 0 -.001 0 |
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S5 .5 .1645 .6562 .008 .009 .009 .007 0 0 -.002 |
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S6 .5 .3301 .5496 .012 .012 .008 .014 0 0 -.005 |
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S7 .2515 .0828 .5484 .014 .011 .010 .020 .001 .000 .002 |
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S8 .2499 .4154 .6477 .010 .006 .010 .016 .000 .001 .003 |
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Pyrrhotite |
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De Villiers J P R, Liles D C |
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American Mineralogist 95 (2010) 148-152 |
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The crystal-structure and vacancy distribution in 6C pyrrhotite |
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Locality: Mponeng Mine, South Africa |
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Note: coordinate of S7 altered to match reported bond lengths |
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_database_code_amcsd 0005000 |
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6.8973 11.954 34.521 90 90.003 90 *Fd |
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-.125 .125 0 |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .1360 .1296 .0002 .028 .026 .050 .009 .001 -.001 -.002 |
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Fe2 .1154 .1324 .0840 .023 .021 .032 .014 .007 .005 .000 |
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Fe3 .1451 .1128 .1668 .019 .023 .021 .014 .003 .002 -.003 |
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Fe4 .1173 .1288 .2507 .029 .035 .041 .010 -.009 .000 -.002 |
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Fe5 .1162 .1291 .3351 .018 .024 .017 .014 -.007 .002 -.003 |
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Fe6 .1395 .1241 .4193 .898 .026 .036 .029 .013 -.012 .001 .007 |
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Ni6 .1395 .1241 .4193 .102 .026 .036 .029 .013 -.012 .001 .007 |
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Fe7 .1196 .1223 .5034 .661 .028 .029 .022 .032 .009 -.001 .000 |
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Ni7 .1196 .1223 .5034 .339 .028 .029 .022 .032 .009 -.001 .000 |
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Fe8 .1421 .1292 .5810 .556 .015 .015 .014 .016 -.007 .008 -.006 |
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Ni8 .1421 .1292 .5810 .444 .015 .015 .014 .016 -.007 .008 -.006 |
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Fe9 .1096 .1231 .6649 .022 .021 .024 .019 .007 -.003 .007 |
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Fe10 .1325 .1220 .7501 .026 .037 .026 .016 .007 -.004 -.001 |
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Fe11 .1363 .1353 .8335 .874 .018 .027 .022 .006 -.001 .003 -.004 |
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Ni11 .1363 .1353 .8335 .126 .018 .027 .022 .006 -.001 .003 -.004 |
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Fe12 .1151 .1125 .9164 .020 .025 .024 .011 .007 -.003 -.003 |
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S1 .3761 .0408 -.0422 .010 .010 .011 .008 -.001 .002 .001 |
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S2 .3756 .0408 .1215 .012 .015 .010 .010 -.001 .004 .001 |
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S3 .3781 .0419 .2926 .012 .009 .010 .016 -.003 .003 .000 |
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S4 .3778 .0417 .4610 .016 .009 .007 .033 .001 .006 .000 |
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S5 .3762 .0415 .6257 .014 .012 .008 .022 .003 .007 -.002 |
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S6 .3752 .0433 .7925 .011 .009 .011 .012 -.003 .002 .001 |
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S7 .3750 .2075 .0426 .013 .012 .009 .017 .004 .006 -.002 |
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S8 .3788 .2076 .2096 .014 .011 .010 .020 .001 .003 .000 |
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S9 .3753 .2084 .3752 .009 .010 .007 .010 .001 .002 .000 |
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S10 .3782 .2100 .5401 .013 .010 .012 .018 .006 .006 .001 |
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S11 .3770 .2079 .7057 .014 .009 .013 .018 .003 .006 .003 |
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S12 .3756 .2085 .8782 .011 .011 .007 .014 .000 .003 .000 |
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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
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Pyrrhotite |
|
De Villiers J P R, Liles D C |
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American Mineralogist 95 (2010) 148-152 |
|
The crystal-structure and vacancy distribution in 6C pyrrhotite |
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Locality: Mponeng Mine, South Africa |
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_database_code_amcsd 0005001 |
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6.8973 11.954 17.602 90 101.302 90 Cc |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Fe1 .1226 .1315 .0015 .024 .022 .041 .008 .001 .001 -.002 |
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Fe2 .2264 .1314 .1692 .026 .028 .037 .014 .003 .005 .001 |
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Fe3 .2813 .1125 .3345 .021 .019 .026 .016 -.010 .001 -.005 |
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Fe4 .3925 .1299 .5020 .026 .026 .043 .009 .011 .001 .001 |
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Fe5 .4715 .1265 .6707 .022 .029 .022 .014 .002 .005 -.003 |
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Fe6 .5354 .1242 .8390 .892 .024 .028 .030 .012 .012 .000 .007 |
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Ni1 .5354 .1242 .8390 .108 .024 .028 .030 .012 .012 .000 .007 |
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Fe7 .6402 .1211 .0078 .667 .032 .039 .028 .029 .011 .006 -.002 |
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Ni2 .6402 .1211 .0078 .333 .032 .039 .028 .029 .011 .006 -.002 |
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Fe8 .6983 .1293 .1632 .555 .013 .07 .011 .019 .006 .001 -.001 |
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Ni3 .6983 .1293 .1632 .445 .013 .07 .011 .019 .006 .001 -.001 |
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Fe9 .8125 .1211 .3301 .021 .026 .019 .020 -.002 .011 .004 |
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Fe10 .8683 .1257 .5005 .026 .036 .024 .017 -.010 .001 -.002 |
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Fe11 .9557 .1348 .6679 .875 .017 .026 .017 .006 .000 -.001 .000 |
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Ni4 .9557 .1348 .6679 .125 .017 .026 .017 .006 .000 -.001 .000 |
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Fe12 .0604 .1128 .8336 .021 .032 .021 .011 -.008 .008 -.005 |
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S1 .3409 .0416 .9240 .015 .007 .007 .032 -.002 .005 -.004 |
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S2 .5060 .0408 .2528 .013 .009 .009 .022 -.002 .004 -.001 |
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S3 .6723 .0436 .5866 .012 .008 .012 .015 .006 -.001 -.001 |
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S4 .8380 .0416 .9180 .010 .011 .010 .009 .001 .000 .000 |
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S5 .0040 .0409 .2449 .012 .014 .008 .013 .004 -.002 -.001 |
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S6 .1710 .0419 .5856 .012 .009 .008 .019 .000 .001 -.003 |
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S7 .4180 .2089 .0824 .012 .007 .012 .013 -.002 -.005 .002 |
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S8 .5860 .2077 .4118 .013 .012 .014 .011 .000 -.001 .003 |
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S9 .7580 .2086 .7571 .011 .007 .010 .016 -.003 .001 .002 |
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S10 .9234 .2090 .0874 .014 .011 .009 .021 .000 .004 .000 |
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S11 .0899 .2089 .4209 .014 .008 .009 .024 .003 .000 .003 |
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S12 .2574 .2077 .7523 .009 .013 .007 .008 -.001 .003 .003 |
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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
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