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Pyrrhotite |
 |
Tokonami M, Nishiguchi K, Morimoto N |
 |
American Mineralogist 57 (1972) 1066-1080 |
|
Crystal structure of a monoclinic pyrrhotite (Fe7S8) |
|
_database_code_amcsd 0000288 |
|
11.902 6.859 22.787 90 90.43 90 F2/d |
|
atom x y z Biso |
|
Fe1 .3809 .3500 -.0063 .94 |
|
Fe2 .3816 .3660 .1234 .89 |
|
Fe3 .3587 .3975 .2501 .75 |
|
Fe4 .375 .3528 .375 1.41 |
|
S1 .2061 .3660 -.0618 .78 |
|
S2 .5418 .3833 .0598 .61 |
|
S3 .2096 .3858 .1805 .50 |
|
S4 .5428 .3645 .3087 .65 |
|
|
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| |
|
Pyrrhotite |
|
Liles D C, de Villiers J P R |
| |
American Mineralogist 97 (2012) 257-261 |
|
Redetermination of structure of 5C pyrrhotite at low |
|
temperature and at room temperature |
|
T = 120 K |
|
Locality: Silberberg mine, Bodenmais, Germany |
|
_database_code_amcsd 0020728 |
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6.8673 28.6536 6.8592 90 119.975 90 P2_1 |
|
atom x y z occ Uiso |
|
Fe1 .46648 .21539 .7509 .0084 |
|
Fe2 .0001 -.09022 .7288 .500 .0099 |
|
Fe3 .5014 .11532 .7334 .0141 |
|
Fe4 .0191 -.08458 .2765 .0110 |
|
Fe5 -.0113 .01172 .76610 .0097 |
|
Fe6 .5269 .31543 .7506 .0108 |
|
Fe7 -.03518 .01518 .2126 .0093 |
|
Fe8 .9841 .31513 .7582 .0101 |
|
Fe9 .0038 -.17982 .7731 .496 .0084 |
|
Fe10 -.4702 .01493 .7818 .0075 |
|
Fe11 .4744 -.08539 .7246 .0095 |
|
Fe12 .5083 .01958 .2333 .877 .0086 |
|
Fe13 .0110 .11568 .2556 .0128 |
|
Fe14 .4937 .21045 .2252 .878 .0098 |
|
Fe15 .01268 .21833 .2772 .0090 |
|
Fe16 .03225 .21504 .7466 .0080 |
|
Fe17 .4970 -.18685 .7388 .0129 |
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Fe18 -.0118 .11425 .7441 .0119 |
|
Fe19 .4964 .1149 .2644 .283 .0159 |
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Fe20 -.5049 -.08322 .2569 .0126 |
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S1 .3310 -.02954 .4159 .0039 |
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S2 .3322 -.03473 .9162 .0053 |
|
S3 -.1623 .16557 .4176 .0049 |
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S4 .1645 -.13736 .5816 .0067 |
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S5 -.1712 -.04062 .9167 .0061 |
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S6 -.1697 -.03387 .4155 .0049 |
|
S7 .6690 .26050 .5852 .0058 |
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S8 .3320 .16087 .9126 .0071 |
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S9 .1629 .06521 .0804 .0052 |
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S10 .1641 .06239 .5809 .0057 |
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S11 .3337 .16702 .4153 .0054 |
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S12 .6688 .26564 .0844 .0057 |
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S13 .1688 .26496 .0849 .0044 |
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S14 -.3378 -.13449 .0812 .0056 |
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S15 .1709 .27156 .5879 .0033 |
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S16 .8355 .16862 .9169 .0049 |
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S17 .1646 -.13160 .0833 .0056 |
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S18 -.3416 -.13465 .5790 .0058 |
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S19 .6674 .07015 .0801 .0046 |
|
S20 .6658 .06412 .5815 .0052 |
|
|
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Liles D C, de Villiers J P R |
| |
American Mineralogist 97 (2012) 257-261 |
|
Redetermination of structure of 5C pyrrhotite at low |
|
temperature and at room temperature |
|
T = 293 K |
|
Locality: Silberberg mine, Bodenmais, Germany |
|
_database_code_amcsd 0020729 |
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6.8984 28.695 6.8915 90 119.956 90 P2_1 |
|
atom x y z occ Uiso |
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Fe1 .4673 .21543 .7474 .0157 |
|
Fe2 -.0013 -.0902 .7299 .468 .0138 |
|
Fe3 .5023 .11471 .7378 .0197 |
|
Fe4 .0169 -.08520 .2739 .0175 |
|
Fe5 -.0115 .01159 .7638 .0179 |
|
Fe6 .5246 .31557 .7491 .0183 |
|
Fe7 -.0312 .01524 .2148 .0144 |
|
Fe8 .9873 .31511 .7594 .0158 |
|
Fe9 .0040 -.18036 .7728 .484 .0122 |
|
Fe10 -.4724 .01479 .7775 .0152 |
|
Fe11 .4774 -.08521 .7286 .0160 |
|
Fe12 .5061 .01973 .2355 .914 .0146 |
|
Fe13 .0084 .11612 .2538 .0199 |
|
Fe14 .4979 .21004 .2322 .891 .0160 |
|
Fe15 .0139 .21795 .2767 .0151 |
|
Fe16 .0278 .21488 .7464 .0133 |
|
Fe17 .4978 -.18681 .7408 .0178 |
|
Fe18 -.0092 .11418 .7426 .0176 |
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Fe19 .496 .1140 .249 .285 .046 |
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Fe20 -.5050 -.08340 .2558 .0178 |
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S1 .3321 -.02985 .4157 .0080 |
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S2 .3328 -.03387 .9166 .0079 |
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S3 -.1617 .16582 .4170 .0089 |
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S4 .1646 -.13731 .5816 .0088 |
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S5 -.1710 -.04002 .9160 .0086 |
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S6 -.1700 -.03363 .4149 .0086 |
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S7 .6695 .26188 .5847 .0103 |
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S8 .3329 .16174 .9116 .0104 |
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S9 .1624 .06589 .0805 .0099 |
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S10 .1650 .06309 .5804 .0095 |
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S11 .3347 .16595 .4160 .0098 |
|
S12 .6694 .26559 .0843 .0088 |
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S13 .1690 .26462 .0851 .0079 |
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S14 -.3377 -.13384 .0818 .0095 |
|
S15 .1697 .27155 .5864 .0072 |
|
S16 .8358 .16902 .9161 .0074 |
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S17 .1650 -.13208 .0833 .0101 |
|
S18 -.3416 -.13414 .5782 .0084 |
|
S19 .6670 .06920 .0799 .0107 |
|
S20 .6652 .06460 .5811 .0089 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Liles D C, de Villiers J P R |
| |
American Mineralogist 97 (2012) 257-261 |
|
Redetermination of structure of 5C pyrrhotite at low |
|
temperature and at room temperature |
|
T = 293 K |
|
Locality: Copper Cliff mine, Sudbury, Canada |
|
_database_code_amcsd 0020730 |
|
6.893 28.643 6.899 90 120.048 90 P2_1 |
|
atom x y z occ Uiso |
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Fe1 .4713 .21548 .7487 .0149 |
|
Fe2 .0019 -.0884 .7298 .475 .0115 |
|
Fe3 .5093 .11557 .7488 .0221 |
|
Fe4 .0184 -.08468 .2721 .0181 |
|
Fe5 -.0109 .01168 .7573 .938 .0266 |
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Fe6 .5255 .31572 .7502 .0244 |
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Fe7 -.0324 .01501 .2167 .0177 |
|
Fe8 .9875 .31558 .7637 .0228 |
|
Fe9 .0026 -.1806 .7670 .598 .0137 |
|
Fe10 -.4744 .01473 .7793 .0177 |
|
Fe11 .4762 -.08504 .7254 .950 .0161 |
|
Fe12 .5073 .01924 .2395 .0187 |
|
Fe13 .0019 .11622 .2397 .0212 |
|
Fe14 .5015 .20993 .2357 .803 .0199 |
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Fe15 .0133 .21822 .2770 .0156 |
|
Fe16 .0260 .21483 .7422 .947 .0142 |
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Fe17 .4998 -.18629 .7462 .0183 |
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Fe18 -.0115 .11473 .7447 .0155 |
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Fe19 .529 .1197 .272 .302 .114 |
|
Fe20 -.5093 -.08262 .2597 .0184 |
|
S1 .3305 -.0301 .4160 .0090 |
|
S2 .3305 -.0347 .9154 .0109 |
|
S3 -.1612 .1651 .4158 .0106 |
|
S4 .1649 -.1376 .5813 .0107 |
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S5 -.1694 -.0402 .9151 .0119 |
|
S6 -.1693 -.0344 .4143 .0101 |
|
S7 .6696 .2612 .5851 .0140 |
|
S8 .3326 .1613 .9145 .0136 |
|
S9 .1613 .0650 .0768 .0127 |
|
S10 .1664 .0630 .5802 .0145 |
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S11 .3355 .1656 .4171 .0125 |
|
S12 .6676 .2650 .0847 .0110 |
|
S13 .1717 .2640 .0857 .0101 |
|
S14 -.3386 -.1342 .0810 .0123 |
|
S15 .1703 .27065 .5876 .0086 |
|
S16 .8364 .1686 .9153 .0081 |
|
S17 .1650 -.1324 .0829 .0123 |
|
S18 -.3403 -.1347 .5805 .0115 |
|
S19 .6683 .0689 .0816 .0135 |
|
S20 .6663 .0643 .5838 .0122 |
|
|
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| |
|
Pyrrhotite |
|
de Villiers J P R, Liles D C, Becker M |
|
American Mineralogist 94 (2009) 1405-1410 |
|
The crystal structure of a naturally occurring 5C pyrrhotite |
|
from Sudbury, its chemistry, and vacancy distribution |
|
Locality: Copper Cliff North Mine, Sudbury, Canada |
|
_database_code_amcsd 0004985 |
|
6.893 11.939 28.635 90 90 90 Cmca |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 .5 0 .5 .76 .019 .016 .036 .005 0 0 -.006 |
|
Ni1 .5 0 .5 .24 .019 .016 .036 .005 0 0 -.006 |
|
Fe2 .25 .25 .5 .019 .026 .019 .011 -.011 -.003 -.004 |
|
Fe3 0 -.0017 .6978 .018 .023 .020 .012 0 0 .005 |
|
Fe4 .5 .0140 .6007 .016 .030 .015 .003 0 0 .000 |
|
Fe5 0 .4855 .7008 .022 .036 .016 .012 0 0 .006 |
|
Fe6 0 -.0012 .5947 .857 .018 .035 .009 .009 0 0 -.005 |
|
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 |
|
S1 .5 .1683 .4466 .012 .012 .009 .016 0 0 -.005 |
|
S2 0 .1650 .6483 .008 .006 .009 .009 0 0 -.001 |
|
S3 0 .3326 .7531 .008 .005 .009 .011 0 0 .001 |
|
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 |
|
S6 .5 .3301 .5496 .012 .012 .008 .014 0 0 -.005 |
|
S7 .2515 .0828 .5484 .014 .011 .010 .020 .001 .000 .002 |
|
S8 .2499 .4154 .6477 .010 .006 .010 .016 .000 .001 .003 |
|
|
| Download AMC data (View Text File)
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| |
|
Pyrrhotite |
|
De Villiers J P R, Liles D C |
|
American Mineralogist 95 (2010) 148-152 |
|
The crystal-structure and vacancy distribution in 6C pyrrhotite |
|
Locality: Mponeng Mine, South Africa |
|
Note: coordinate of S7 altered to match reported bond lengths |
|
_database_code_amcsd 0005000 |
|
6.8973 11.954 34.521 90 90.003 90 *Fd |
|
-.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) |
|
Fe1 .1360 .1296 .0002 .028 .026 .050 .009 .001 -.001 -.002 |
|
Fe2 .1154 .1324 .0840 .023 .021 .032 .014 .007 .005 .000 |
|
Fe3 .1451 .1128 .1668 .019 .023 .021 .014 .003 .002 -.003 |
|
Fe4 .1173 .1288 .2507 .029 .035 .041 .010 -.009 .000 -.002 |
|
Fe5 .1162 .1291 .3351 .018 .024 .017 .014 -.007 .002 -.003 |
|
Fe6 .1395 .1241 .4193 .898 .026 .036 .029 .013 -.012 .001 .007 |
|
Ni6 .1395 .1241 .4193 .102 .026 .036 .029 .013 -.012 .001 .007 |
|
Fe7 .1196 .1223 .5034 .661 .028 .029 .022 .032 .009 -.001 .000 |
|
Ni7 .1196 .1223 .5034 .339 .028 .029 .022 .032 .009 -.001 .000 |
|
Fe8 .1421 .1292 .5810 .556 .015 .015 .014 .016 -.007 .008 -.006 |
|
Ni8 .1421 .1292 .5810 .444 .015 .015 .014 .016 -.007 .008 -.006 |
|
Fe9 .1096 .1231 .6649 .022 .021 .024 .019 .007 -.003 .007 |
|
Fe10 .1325 .1220 .7501 .026 .037 .026 .016 .007 -.004 -.001 |
|
Fe11 .1363 .1353 .8335 .874 .018 .027 .022 .006 -.001 .003 -.004 |
|
Ni11 .1363 .1353 .8335 .126 .018 .027 .022 .006 -.001 .003 -.004 |
|
Fe12 .1151 .1125 .9164 .020 .025 .024 .011 .007 -.003 -.003 |
|
S1 .3761 .0408 -.0422 .010 .010 .011 .008 -.001 .002 .001 |
|
S2 .3756 .0408 .1215 .012 .015 .010 .010 -.001 .004 .001 |
|
S3 .3781 .0419 .2926 .012 .009 .010 .016 -.003 .003 .000 |
|
S4 .3778 .0417 .4610 .016 .009 .007 .033 .001 .006 .000 |
|
S5 .3762 .0415 .6257 .014 .012 .008 .022 .003 .007 -.002 |
|
S6 .3752 .0433 .7925 .011 .009 .011 .012 -.003 .002 .001 |
|
S7 .3750 .2075 .0426 .013 .012 .009 .017 .004 .006 -.002 |
|
S8 .3788 .2076 .2096 .014 .011 .010 .020 .001 .003 .000 |
|
S9 .3753 .2084 .3752 .009 .010 .007 .010 .001 .002 .000 |
|
S10 .3782 .2100 .5401 .013 .010 .012 .018 .006 .006 .001 |
|
S11 .3770 .2079 .7057 .014 .009 .013 .018 .003 .006 .003 |
|
S12 .3756 .2085 .8782 .011 .011 .007 .014 .000 .003 .000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
De Villiers J P R, Liles D C |
|
American Mineralogist 95 (2010) 148-152 |
|
The crystal-structure and vacancy distribution in 6C pyrrhotite |
|
Locality: Mponeng Mine, South Africa |
|
_database_code_amcsd 0005001 |
|
6.8973 11.954 17.602 90 101.302 90 Cc |
|
atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Fe1 .1226 .1315 .0015 .024 .022 .041 .008 .001 .001 -.002 |
|
Fe2 .2264 .1314 .1692 .026 .028 .037 .014 .003 .005 .001 |
|
Fe3 .2813 .1125 .3345 .021 .019 .026 .016 -.010 .001 -.005 |
|
Fe4 .3925 .1299 .5020 .026 .026 .043 .009 .011 .001 .001 |
|
Fe5 .4715 .1265 .6707 .022 .029 .022 .014 .002 .005 -.003 |
|
Fe6 .5354 .1242 .8390 .892 .024 .028 .030 .012 .012 .000 .007 |
|
Ni1 .5354 .1242 .8390 .108 .024 .028 .030 .012 .012 .000 .007 |
|
Fe7 .6402 .1211 .0078 .667 .032 .039 .028 .029 .011 .006 -.002 |
|
Ni2 .6402 .1211 .0078 .333 .032 .039 .028 .029 .011 .006 -.002 |
|
Fe8 .6983 .1293 .1632 .555 .013 .07 .011 .019 .006 .001 -.001 |
|
Ni3 .6983 .1293 .1632 .445 .013 .07 .011 .019 .006 .001 -.001 |
|
Fe9 .8125 .1211 .3301 .021 .026 .019 .020 -.002 .011 .004 |
|
Fe10 .8683 .1257 .5005 .026 .036 .024 .017 -.010 .001 -.002 |
|
Fe11 .9557 .1348 .6679 .875 .017 .026 .017 .006 .000 -.001 .000 |
|
Ni4 .9557 .1348 .6679 .125 .017 .026 .017 .006 .000 -.001 .000 |
|
Fe12 .0604 .1128 .8336 .021 .032 .021 .011 -.008 .008 -.005 |
|
S1 .3409 .0416 .9240 .015 .007 .007 .032 -.002 .005 -.004 |
|
S2 .5060 .0408 .2528 .013 .009 .009 .022 -.002 .004 -.001 |
|
S3 .6723 .0436 .5866 .012 .008 .012 .015 .006 -.001 -.001 |
|
S4 .8380 .0416 .9180 .010 .011 .010 .009 .001 .000 .000 |
|
S5 .0040 .0409 .2449 .012 .014 .008 .013 .004 -.002 -.001 |
|
S6 .1710 .0419 .5856 .012 .009 .008 .019 .000 .001 -.003 |
|
S7 .4180 .2089 .0824 .012 .007 .012 .013 -.002 -.005 .002 |
|
S8 .5860 .2077 .4118 .013 .012 .014 .011 .000 -.001 .003 |
|
S9 .7580 .2086 .7571 .011 .007 .010 .016 -.003 .001 .002 |
|
S10 .9234 .2090 .0874 .014 .011 .009 .021 .000 .004 .000 |
|
S11 .0899 .2089 .4209 .014 .008 .009 .024 .003 .000 .003 |
|
S12 .2574 .2077 .7523 .009 .013 .007 .008 -.001 .003 .003 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Alsen N |
| |
Geologiska Foreningens i Stockholm Forhandlingar 47 (1925) 19-73 |
|
Roentgenographische Untersuchungen der Kristallstrukturen von |
|
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten |
|
Verbindungen |
|
_cod_database_code 1011178 |
|
_database_code_amcsd 0018053 |
|
3.43 3.43 5.68 90 90 120 P6_3/mmc |
|
atom x y z occ |
|
Fe1 0 0 0 .95 |
|
S1 0 0 0 .05 |
|
S2 1/3 2/3 .25 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Alsen N |
| |
Geologiska Foreningens i Stockholm Forhandlingar 47 (1925) 19-73 |
|
Roentgenographische Untersuchungen der Kristallstrukturen von |
|
Magnetkies, Breithauptit, Pentlandit, Millerit und verwandten |
|
Verbindungen |
|
_cod_database_code 1011179 |
|
_database_code_amcsd 0018054 |
|
3.43 3.43 5.79 90 90 120 P6_3/mmc |
|
atom x y z occ |
|
Fe1 0 0 0 |
|
Fe2 1/3 2/3 .25 .05 |
|
S1 1/3 2/3 .25 .95 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Powell A V, Vaqueiro P, Knight K S, Chapon L C, Sanchez R D |
| |
Physical Review B70 (2004) 014415-12 |
|
Structure and magnetism in synthetic pyrrhotite Fe7S8: |
|
A powder neutron-diffraction study |
|
Note: T = 11 K |
|
Locality: Synthetic |
|
_database_code_amcsd 0020604 |
|
11.8656 6.8482 12.8958 90 118.075 90 C2/c |
|
atom x y z Biso |
|
Fe1 .1268 .103 .9902 .94 |
|
Fe2 .2560 .119 .2469 .94 |
|
Fe3 .3610 .144 .5047 .94 |
|
Fe4 0 .378 .25 .94 |
|
S1 .905 .125 .884 .94 |
|
S2 .349 .126 .114 .94 |
|
S3 .854 .126 .139 .94 |
|
S4 .601 .131 .619 .94 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Pyrrhotite |
|
Powell A V, Vaqueiro P, Knight K S, Chapon L C, Sanchez R D |
| |
Physical Review B70 (2004) 014415-12 |
|
Structure and magnetism in synthetic pyrrhotite Fe7S8: |
|
A powder neutron-diffraction study |
|
Note: T = 298 K |
|
Locality: Synthetic |
|
_database_code_amcsd 0020605 |
|
11.9258 6.8822 12.9245 90 118.015 90 C2/c |
|
atom x y z Biso |
|
Fe1 .1260 .0981 .9908 .73 |
|
Fe2 .2560 .1266 .2462 .73 |
|
Fe3 .3594 .1401 .5000 .73 |
|
Fe4 0 .3931 .25 .73 |
|
S1 .8957 .1228 .8755 .73 |
|
S2 .3531 .1251 .1234 .73 |
|
S3 .8601 .1254 .1378 .73 |
|
S4 .6024 .1241 .6206 .73 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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