American Mineralogist Crystal Structure Database

11 matching records for this search.

Pyrrhotite
Download hom/pyrrhotite.pdf
Tokonami M, Nishiguchi K, Morimoto N
Download am/vol57/AM57_1066.pdf
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
Download hom/pyrrhotite.pdf
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
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
Fe18  -.0118  .11425  .7441      .0119
Fe19   .4964   .1149  .2644 .283 .0159
Fe20  -.5049 -.08322  .2569      .0126
S1     .3310 -.02954  .4159      .0039
S2     .3322 -.03473  .9162      .0053
S3    -.1623  .16557  .4176      .0049
S4     .1645 -.13736  .5816      .0067
S5    -.1712 -.04062  .9167      .0061
S6    -.1697 -.03387  .4155      .0049
S7     .6690  .26050  .5852      .0058
S8     .3320  .16087  .9126      .0071
S9     .1629  .06521  .0804      .0052
S10    .1641  .06239  .5809      .0057
S11    .3337  .16702  .4153      .0054
S12    .6688  .26564  .0844      .0057
S13    .1688  .26496  .0849      .0044
S14   -.3378 -.13449  .0812      .0056
S15    .1709  .27156  .5879      .0033
S16    .8355  .16862  .9169      .0049
S17    .1646 -.13160  .0833      .0056
S18   -.3416 -.13465  .5790      .0058
S19    .6674  .07015  .0801      .0046
S20    .6658  .06412  .5815      .0052
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Pyrrhotite
Download hom/pyrrhotite.pdf
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
6.8984 28.695 6.8915 90 119.956 90 P2_1
atom      x       y      z  occ  Uiso
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
Fe19   .496   .1140   .249 .285  .046
Fe20 -.5050 -.08340  .2558      .0178
S1    .3321 -.02985  .4157      .0080
S2    .3328 -.03387  .9166      .0079
S3   -.1617  .16582  .4170      .0089
S4    .1646 -.13731  .5816      .0088
S5   -.1710 -.04002  .9160      .0086
S6   -.1700 -.03363  .4149      .0086
S7    .6695  .26188  .5847      .0103
S8    .3329  .16174  .9116      .0104
S9    .1624  .06589  .0805      .0099
S10   .1650  .06309  .5804      .0095
S11   .3347  .16595  .4160      .0098
S12   .6694  .26559  .0843      .0088
S13   .1690  .26462  .0851      .0079
S14  -.3377 -.13384  .0818      .0095
S15   .1697  .27155  .5864      .0072
S16   .8358  .16902  .9161      .0074
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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Pyrrhotite
Download hom/pyrrhotite.pdf
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
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
Fe6   .5255  .31572  .7502      .0244
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
Fe15  .0133  .21822  .2770      .0156
Fe16  .0260  .21483  .7422 .947 .0142
Fe17  .4998 -.18629  .7462      .0183
Fe18 -.0115  .11473  .7447      .0155
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
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
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
Download AMC data (View Text File)
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Pyrrhotite
Download hom/pyrrhotite.pdf
de Villiers J P R, Liles D C, Becker M
Download am/vol94/AM94_1405.pdf
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
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
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
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Pyrrhotite
Download hom/pyrrhotite.pdf
De Villiers J P R, Liles D C
Download am/vol95/AM95_148.pdf
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
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
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Pyrrhotite
Download hom/pyrrhotite.pdf
De Villiers J P R, Liles D C
Download am/vol95/AM95_148.pdf
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
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Pyrrhotite
Download hom/pyrrhotite.pdf
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
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Pyrrhotite
Download hom/pyrrhotite.pdf
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
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Pyrrhotite
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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
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Pyrrhotite
Download hom/pyrrhotite.pdf
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
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Total number of retrieved datasets: 11
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