American Mineralogist Crystal Structure Database

92 matching records for this search.

Surinamite
Download hom/surinamite.pdf
Barbier J, Grew E S, Halenius E, Halenius U, Yates M G
Download am/vol87/AM87_501.pdf
American Mineralogist 87 (2002) 501-513
The role of iron and cation order in the crystal chemistry of surinamite,
(Mg,Fe)3(Al,Fe)3O[AlBeSi3O15]: A crystal structure, Mossbauer spectroscopic,
and optical spectroscopic study
_database_code_amcsd 0002765
9.915 11.368 9.617 90 109.30 90 P2/n
atom      x      y      z occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Mg1  .47690 .65771 .25890 .57       .00647 .00902 .00517 -.00087 .00189  .00020
Fe1  .47690 .65771 .25890 .43       .00647 .00902 .00517 -.00087 .00189  .00020
Fe2  .50136 .37756 .26862 .23       .00525 .00683 .00629 -.00034 .00209 -.00018
Al2  .50136 .37756 .26862 .77       .00525 .00683 .00629 -.00034 .00209 -.00018
Fe3  .50233 .11433 .25462 .12        .0055  .0071 .00549  .00005 .00173  .00019
Al3  .50233 .11433 .25462 .88        .0055  .0071 .00549  .00005 .00173  .00019
Mg4     .25 .25304    .25 .91        .0054  .0078  .0065       0  .0027       0
Fe4     .25 .25304    .25 .09        .0054  .0078  .0065       0  .0027       0
Mg5     .25 .96605    .25 .89        .0050  .0086  .0057       0  .0016       0
Fe5     .25 .96605    .25 .11        .0050  .0086  .0057       0  .0016       0
Fe6     .75 .51185    .25 .03        .0051  .0072  .0051       0  .0006       0
Al6     .75 .51185    .25 .97        .0051  .0072  .0051       0  .0006       0
Mg7     .75 .25557    .25 .72        .0053  .0067  .0081       0  .0031       0
Fe7     .75 .25557    .25 .28        .0053  .0067  .0081       0  .0031       0
Mg8     .75 .97415    .25 .88        .0050  .0079  .0059       0  .0016       0
Fe8     .75 .97415    .25 .12        .0050  .0079  .0059       0  .0016       0
Fe9       0     .5     .5 .06        .0057  .0074  .0042   .0001  .0007  -.0004
Al9       0     .5     .5 .94        .0057  .0074  .0042   .0001  .0007  -.0004
Be1   .3237 .75235 .45699 .97        .0034  .0064  .0044   .0002  .0005   .0007
Si1   .3237 .75235 .45699 .03        .0034  .0064  .0044   .0002  .0005   .0007
Si2  .07701 .88375 .44837           .00431 .00617 .00316 -.00002 .00093  .00009
Al3  .30667 .50194 .43710 .03       .00460 .00664 .00332 -.00015 .00092 -.00018
Si3  .30667 .50194 .43710 .97       .00460 .00664 .00332 -.00015 .00092 -.00018
Si4  .56921 .87998 .44768           .00435 .00618 .00304  .00024 .00087  .00007
Be5  .83025 .74469 .45266 .03        .0045  .0053 .00331  .00020 .00105 -.00005
Al5  .83025 .74469 .45266 .97        .0045  .0053 .00331  .00020 .00105 -.00005
O1   .11660 .99888 .37094            .0058  .0078  .0058  -.0001  .0023   .0008
O2   .61422 .99433 .37211            .0061  .0071  .0060   .0000  .0024  -.0012
O3   .87653 .11306 .37006            .0056  .0082  .0038  -.0002  .0010  -.0004
O4   .37590 .11535 .37102            .0057  .0083  .0039   .0002  .0012   .0000
O5   .90338 .86363 .38764            .0055  .0074  .0059   .0001  .0013   .0013
O6   .39921 .85516 .38787            .0047  .0089  .0058   .0006  .0006  -.0011
O7   .61033 .24682 .36261            .0056  .0096  .0045   .0007  .0013   .0000
O8   .64468 .76550 .39776            .0059  .0081  .0071   .0003  .0029   .0000
O9   .10797 .25107 .35475     .0062
O10  .14979 .76909 .40325     .0070
O11  .35862 .62618 .39168     .0070
O12  .37004 .39300 .36835            .0067  .0085  .0062  -.0002  .0011   .0008
O13  .88128 .61979 .37268            .0058  .0067  .0055   .0003  .0010  -.0005
O14  .88404 .40002 .35400            .0060  .0069  .0049   .0002  .0013   .0003
O15  .63220 .50604 .37974            .0069  .0106  .0040   .0003  .0018   .0002
O16  .12766 .49863 .38238            .0056  .0092  .0056  -.0006  .0020  -.0005
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Makarochkinite
 
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: 400shch6
_database_code_amcsd 0003889
10.355 10.751 8.873 105.757 96.227 124.861 P-1
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       0      0     .5 .90 .00963  .0082  .0093  .0112  .0059  .0017  .0039
Mg1       0      0     .5 .10 .00963  .0082  .0093  .0112  .0059  .0017  .0039
Fe2       0     .5      0 .98 .00993  .0068  .0113  .0094  .0053  .0026  .0029
Mg2       0     .5      0 .02 .00993  .0068  .0113  .0094  .0053  .0026  .0029
Fe3  .32185 .85956 .17419 .97 .00987  .0074  .0120  .0099  .0062 .00283 .00416
Mg3  .32185 .85956 .17419 .03 .00987  .0074  .0120  .0099  .0062 .00283 .00416
Fe4  .76906 .82165 .14405 .94 .01011  .0080  .0106  .0122  .0060 .00316 .00498
Mg4  .76906 .82165 .14405 .06 .01011  .0080  .0106  .0122  .0060 .00316 .00498
Fe5  .09463 .94086 .06167 .91 .01050  .0082  .0125  .0105  .0068 .00323 .00386
Mg5  .09463 .94086 .06167 .09 .01050  .0082  .0125  .0105  .0068 .00323 .00386
Fe6  .59478 .94047 .06207 .99 .01006  .0084  .0110  .0113  .0060 .00309 .00573
Mg6  .59478 .94047 .06207 .01 .01006  .0084  .0110  .0113  .0060 .00309 .00573
Ti7  .99574 .73849 .26030 .59 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Fe7  .99574 .73849 .26030 .37 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Nb7  .99574 .73849 .26030 .04 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Ta7  .99574 .73849 .26030 .01 .01012  .0079  .0106  .0106  .0060 .00235 .00291
Ca8  .21711 .63177 .39355 .79 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Na8  .21711 .63177 .39355 .16 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Mn8  .21711 .63177 .39355 .05 .01407  .0133  .0134  .0120  .0078  .0034  .0056
Ca9  .65223 .60171 .37792 .90 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Na9  .65223 .60171 .37792 .05 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Mn9  .65223 .60171 .37792 .05 .01519  .0133  .0126  .0138  .0024  .0068  .0033
Si1  .46973 .23651 .33263 .56  .0079  .0068  .0079  .0089  .0046  .0034  .0032
Be1  .46973 .23651 .33263 .44  .0079  .0068  .0079  .0089  .0046  .0034  .0032
Si2  .98320 .23624 .34353     .00745  .0065  .0085  .0077  .0050  .0024  .0033
Si3  .78616 .34290 .24127 .39 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Al3  .78616 .34290 .24127 .54 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Fe3  .78616 .34290 .24127 .07 .00713  .0059  .0074  .0080  .0044  .0022  .0027
Si4  .27293 .33670 .22690 .54  .0084  .0071  .0086  .0084  .0045  .0029  .0034
Be4  .27293 .33670 .22690 .46  .0084  .0071  .0086  .0084  .0045  .0029  .0034
Si5  .64411 .94272 .44502     .00663  .0052  .0070  .0067  .0038  .0015  .0022
Si6  .35661 .55818 .05087     .00691  .0055  .0079  .0078  .0046  .0029  .0030
O1    .3489  .0651  .1645      .0111  .0111  .0093  .0094  .0053  .0033  .0026
O2    .8572  .0657  .1731      .0113  .0114  .0115  .0113  .0085  .0027  .0027
O3    .5551  .9552  .2946      .0114  .0118  .0138  .0105  .0089  .0040  .0053
O4    .0177  .9343  .2666      .0157  .0150  .0151  .0126  .0110 -.0019 -.0008
O5    .2420  .8752  .3942      .0101  .0108  .0081  .0097  .0061  .0014  .0020
O6    .7500  .8782  .3901      .0111  .0095  .0113  .0118  .0069  .0038  .0025
O7    .4943  .1961  .4954      .0092  .0069  .0101  .0114  .0053  .0035  .0061
O8    .9549  .7803  .4885      .0114  .0092  .0123  .0111  .0057  .0039  .0052
O9    .8909  .3199  .3794      .0113  .0138  .0144  .0101  .0107  .0050  .0058
O10   .3965  .3384  .3605      .0088  .0092  .0107  .0091  .0080  .0031  .0035
O11   .6583  .1697  .0667      .0116  .0112  .0132  .0150  .0089  .0064  .0081
O12   .1485  .1643  .0622      .0131  .0125  .0121  .0089  .0065  .0024  .0005
O13   .5274  .7101  .0391      .0113  .0087  .0099  .0128  .0045  .0039  .0049
O14   .0673  .7349  .0647      .0147  .0096  .0139  .0164  .0068  .0034  .0023
O15   .2459  .6133  .1161      .0102  .0074  .0110  .0101  .0056  .0026  .0026
O16   .7473  .6020  .1320      .0105  .0085  .0106  .0082  .0050  .0012  .0019
O17   .3986  .4975  .1867      .0095  .0074  .0109  .0108  .0049  .0039  .0066
O18   .9424  .5142  .2259      .0127  .0149  .0137  .0119  .0107  .0040  .0045
O19   .1601  .3710  .3186      .0114  .0100  .0091  .0144  .0053  .0068  .0045
O20   .6663  .3688  .3374      .0103  .0079  .0103  .0120  .0053  .0052  .0045
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Makarochkinite
 
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: 3319
_database_code_amcsd 0003890
10.373 10.768 8.878 105.794 96.183 124.934 P-1
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       0      0     .5 .89 .00964  .0081  .0076  .0115  .0041  .0021  .0044
Mg1       0      0     .5 .11 .00964  .0081  .0076  .0115  .0041  .0021  .0044
Fe2       0     .5      0 .96 .00992  .0068  .0096  .0104  .0036 .00305  .0044
Mg2       0     .5      0 .04 .00992  .0068  .0096  .0104  .0036 .00305  .0044
Fe3  .32172 .85979 .17426 .96 .01006 .00794 .01033 .01047 .00471 .00325 .00494
Fe3  .32172 .85979 .17426 .04 .01006 .00794 .01033 .01047 .00471 .00325 .00494
Fe4  .76926 .82159 .14378 .92 .01004 .00797 .00939 .01267 .00487 .00349 .00583
Mg4  .76926 .82159 .14378 .08 .01004 .00797 .00939 .01267 .00487 .00349 .00583
Fe5  .09434 .94053 .06216 .95 .01021 .00810 .01058 .01051 .00509 .00302 .00452
Mg5  .09434 .94053 .06216 .05 .01021 .00810 .01058 .01051 .00509 .00302 .00452
Fe6  .59459 .94022 .06189 .98 .01007 .00847 .00907 .01225 .00450 .00333 .00642
Mg6  .59459 .94022 .06189 .02 .01007 .00847 .00907 .01225 .00450 .00333 .00642
Ti7  .99563 .73815 .26092 .54 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Fe7  .99563 .73815 .26092 .32 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Nb7  .99563 .73815 .26092 .07 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Al7  .99563 .73815 .26092 .05 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Sn7  .99563 .73815 .26092 .02 .00995 .00793 .00875 .01090 .00444 .00247 .00344
Ca8  .21745 .63164 .39374 .89 .01473  .0145  .0129  .0142  .0069  .0037  .0070
Na8  .21745 .63164 .39374 .11 .01473  .0145  .0129  .0142  .0069  .0037  .0070
Ca9  .65186 .60110 .37816 .88 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Na9  .65186 .60110 .37816 .08 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Mn9  .65186 .60110 .37816 .04 .01587  .0117  .0092  .0125 -.0005  .0065  .0031
Si1  .46915 .23656 .33224 .52  .0077  .0078  .0064  .0084  .0039  .0031  .0037
Be1  .46915 .23656 .33224 .48  .0077  .0078  .0064  .0084  .0039  .0031  .0037
Si2  .98342 .23624 .34327     .00798  .0072  .0072  .0088  .0040  .0024  .0039
Si3  .78594 .34268 .24096 .52 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Al3  .78594 .34268 .24096 .43 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Fe3  .78594 .34268 .24096 .05 .00763  .0063  .0069  .0088  .0034  .0022  .0042
Si4  .27314 .33656 .22716 .48  .0072  .0060  .0055  .0082  .0024  .0022  .0033
Be4  .27314 .33656 .22716 .52  .0072  .0060  .0055  .0082  .0024  .0022  .0033
Si5  .64385 .94276 .44551     .00712  .0060  .0059  .0078  .0028  .0015  .0032
Si6  .35649 .55775 .05069     .00738  .0054  .0062  .0089  .0025  .0025  .0039
O1    .3496  .0660  .1648      .0115  .0123  .0080  .0107  .0051  .0032  .0027
O2    .8568  .0657  .1730      .0117  .0110  .0116  .0108  .0071  .0021  .0029
O3    .5541  .9545  .2938      .0114  .0107  .0121  .0121  .0072  .0035  .0058
O4    .0177  .9346  .2673      .0157  .0158  .0162  .0144  .0120  .0000  .0024
O5    .2429  .8751  .3934      .0106  .0091  .0075  .0100  .0035  .0011  .0022
O6    .7501  .8781  .3897      .0110  .0098  .0103  .0118  .0060  .0040  .0037
O7    .4940  .1965  .4950      .0110  .0101  .0106  .0110  .0046  .0044  .0070
O8    .9549  .7807  .4889      .0111  .0107  .0116  .0133  .0071  .0052  .0073
O9    .8901  .3190  .3794      .0115  .0134  .0126  .0112  .0091  .0044  .0060
O10   .3964  .3381  .3608      .0099  .0091  .0090  .0104  .0055  .0015  .0038
O11   .6582  .1696  .0663      .0113  .0095  .0098  .0167  .0062  .0061  .0069
O12   .1488  .1650  .0630      .0116  .0103  .0089  .0104  .0044  .0028  .0016
O13   .5271  .7102  .0398      .0112  .0084  .0102  .0147  .0049  .0055  .0066
O14   .0673  .7342  .0643      .0145  .0096  .0118  .0164  .0055  .0042  .0015
O15   .2461  .6127  .1163      .0101  .0082  .0113  .0106  .0062  .0030  .0038
O16   .7463  .6020  .1328      .0110  .0073  .0089  .0108  .0027  .0018  .0030
O17   .3986  .4970  .1866      .0102  .0087  .0086  .0118  .0039  .0033  .0064
O18   .9424  .5136  .2242      .0139  .0152  .0146  .0139  .0098  .0049  .0074
O19   .1602  .3715  .3187      .0116  .0094  .0090  .0159  .0043  .0074  .0068
O20   .6661  .3697  .3371      .0102  .0091  .0081  .0110  .0039  .0032  .0047
Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink)
 
Hogtuvaite
Download hom/hogtuvaite.pdf
Grew E S, Barbier J, Britten J, Yates M G, Polyakov V O, Shcherbakova E P,
Halenius U, Shearer C K
Download am/vol90/AM90_1402.pdf
American Mineralogist 90 (2005) 1402-1412
Makarochkinite, Ca2Fe2+4Fe3+TiSi4BeAlO20, a new beryllosilicate member of the
aenigmatite-sapphirine-surinamite group from the Il'men Mountains (southern
Urals), Russia
Sample: N86
_database_code_amcsd 0003891
10.322 10.729 8.8624 105.802 96.185 124.758 P-1
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       0      0     .5 .96  .0093  .0060  .0050  .0127  .0019  .0020  .0028
Mg1       0      0     .5 .04  .0093  .0060  .0050  .0127  .0019  .0020  .0028
Fe2       0     .5      0 .98  .0091  .0054  .0079  .0097  .0022  .0037  .0025
Mg2       0     .5      0 .02  .0091  .0054  .0079  .0097  .0022  .0037  .0025
Fe3  .32158 .86003 .17413      .0092  .0066  .0090  .0103  .0039  .0031  .0042
Fe4  .77030 .82192 .14404 .97  .0093  .0073  .0071  .0124  .0036  .0031  .0046
Mg4  .77030 .82192 .14404 .03  .0093  .0073  .0071  .0124  .0036  .0031  .0046
Fe5  .09624 .94393 .06329 .94 .00963  .0056  .0103  .0123  .0032  .0050  .0074
Mg5  .09624 .94393 .06329 .06 .00963  .0056  .0103  .0123  .0032  .0050  .0074
Fe6  .59480 .94021 .06198     .00915  .0062  .0062  .0122  .0019  .0034  .0050
Ti7  .99496 .73673 .26250 .24 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Fe7  .99496 .73673 .26250 .70 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Al7  .99496 .73673 .26250 .03 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Sn7  .99496 .73673 .26250 .03 .00937  .0074  .0078  .0107  .0038  .0031  .0032
Ca8  .21814 .63211 .39465 .73  .0125  .0123  .0097  .0124  .0050  .0036  .0052
Na8  .21814 .63211 .39465 .27  .0125  .0123  .0097  .0124  .0050  .0036  .0052
Ca9  .65129 .60064 .37812 .98  .0152  .0108  .0085  .0117 -.0013  .0060  .0028
Na9  .65129 .60064 .37812 .02  .0152  .0108  .0085  .0117 -.0013  .0060  .0028
Si1   .4691  .2375  .3324 .50  .0065  .0060  .0051  .0074  .0026  .0026  .0034
Be1   .4691  .2375  .3324 .50  .0065  .0060  .0051  .0074  .0026  .0026  .0034
Si2   .9826  .2356  .3424 .90  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Be2   .9826  .2356  .3424 .05  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Al2   .9826  .2356  .3424 .05  .0054  .0046  .0050  .0069  .0025  .0029  .0036
Si3   .7860  .3426  .2417 .67  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Al3   .7860  .3426  .2417 .30  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Fe3   .7860  .3426  .2417 .03  .0056  .0032  .0031  .0082  .0010  .0019  .0021
Si4   .2728  .3363  .2265 .49  .0064  .0061  .0055  .0085  .0033  .0047  .0039
Be4   .2728  .3363  .2265 .51  .0064  .0061  .0055  .0085  .0033  .0047  .0039
Si5  .64348 .94276 .44604      .0058  .0052  .0048  .0060  .0024  .0018  .0025
Si6  .35714 .55803 .05037      .0059  .0042  .0035  .0085  .0013  .0038  .0029
O1    .3507  .0659  .1652      .0101   .012   .008   .005   .003  .0019  .0019
O2    .8556  .0639  .1731      .0105   .010   .008   .007   .005  .0004  .0010
O3    .5543  .9540  .2947      .0102   .011   .009   .008   .005  .0021  .0044
O4    .0159  .9350  .2697      .0125   .014   .012   .011   .010  .0025  .0025
O5    .2428  .8751  .3929      .0081   .009   .005   .006   .003 -.0003  .0019
O6    .7508  .8792  .3898      .0085   .007   .007   .014   .004  .0049  .0054
O7    .4940  .1969  .4955      .0082   .006   .008  .0076  .0021  .0036  .0039
O8    .9539  .7803  .4896      .0091   .012   .008   .011   .006  .0060  .0082
O9    .8894  .3180  .3798      .0105   .013   .012   .011   .008  .0081  .0077
O10   .3956  .3377  .3609      .0090   .012   .012   .011   .009  .0078  .0090
O11   .6567  .1694  .0659      .0116   .009   .010   .017   .005   .009  .0066
O12   .1489  .1651  .0607      .0105   .010   .010   .011   .006  .0037  .0026
O13   .5283  .7108  .0407      .0083   .006   .008   .011  .0032  .0050  .0061
O14   .0673  .7330  .0632      .0125   .007   .012   .012   .004  .0041  .0024
O15   .2442  .6124  .1137      .0110   .010   .012   .012   .007  .0039  .0067
O16   .7443  .6010  .1322      .0090   .006   .008   .011   .003  .0043  .0051
O17   .3984  .4976  .1872      .0090   .005   .012   .012  .0053  .0044  .0090
O18   .9423  .5129  .2229      .0128   .008   .011   .015   .006 -.0007  .0030
O19   .1578  .3693  .3167      .0096   .012   .005   .015   .006  .0085  .0049
O20   .6661  .3698  .3365      .0101   .005   .006   .013  .0014  .0026  .0031
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn01
_database_code_amcsd 0004260
8.0883 8.0883 8.0883 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .760  .0039  .0039  .0039      0      0      0
AlT     .125   .125   .125  .234  .0039  .0039  .0039      0      0      0
Mn2+T   .125   .125   .125  .003  .0039  .0039  .0039      0      0      0
Mn3+T   .125   .125   .125  .003  .0039  .0039  .0039      0      0      0
AlM       .5     .5     .5  .879  .0041  .0041  .0041      0      0      0
MgM       .5     .5     .5  .117  .0041  .0041  .0041      0      0      0
Mn2+M     .5     .5     .5 .0015  .0041  .0041  .0041      0      0      0
Mn3+M     .5     .5     .5  .003  .0041  .0041  .0041      0      0      0
O     .26213 .26213 .26213        .0072  .0072  .0072      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn05
_database_code_amcsd 0004261
8.0965 8.0965 8.0965 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .757  .0042  .0042  .0042      0      0      0
AlT     .125   .125   .125  .228  .0042  .0042  .0042      0      0      0
Mn2+T   .125   .125   .125  .013  .0042  .0042  .0042      0      0      0
Mn3+T   .125   .125   .125  .003  .0042  .0042  .0042      0      0      0
AlM       .5     .5     .5  .872  .0040  .0040  .0040      0      0      0
MgM       .5     .5     .5 .1045  .0040  .0040  .0040      0      0      0
Mn2+M     .5     .5     .5  .011  .0040  .0040  .0040      0      0      0
Mn3+M     .5     .5     .5 .0125  .0040  .0040  .0040      0      0      0
O     .26212 .26212 .26212        .0081  .0081  .0081      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn10
_database_code_amcsd 0004262
8.1321 8.1321 8.1321 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .749  .0055  .0055  .0055      0      0      0
AlT     .125   .125   .125  .134  .0055  .0055  .0055      0      0      0
Mn2+T   .125   .125   .125  .027  .0055  .0055  .0055      0      0      0
Mn3+T   .125   .125   .125  .089  .0055  .0055  .0055      0      0      0
AlM       .5     .5     .5  .837  .0053  .0053  .0053      0      0      0
MgM       .5     .5     .5  .069  .0053  .0053  .0053      0      0      0
Mn2+M     .5     .5     .5 .0425  .0053  .0053  .0053      0      0      0
Mn3+M     .5     .5     .5 .0515  .0053  .0053  .0053      0      0      0
O     .26232 .26232 .26232        .0108  .0108  .0108      0      0      0
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, Andreozzi G B, Skogby H, Lucchesi S
Download am/vol92/AM92_27.pdf
American Mineralogist 92 (2007) 27-33
Structural refinement and crystal chemistry of Mn-doped spinel: A case for
tetrahedrally coordinated Mn3+ in an oxygen-based structure
Sample: MgMn20
_database_code_amcsd 0004263
8.1413 8.1413 8.1413 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z   occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
MgT     .125   .125   .125  .758  .0059  .0059  .0059      0      0      0
AlT     .125   .125   .125  .104  .0059  .0059  .0059      0      0      0
Mn2+T   .125   .125   .125  .013  .0059  .0059  .0059      0      0      0
Mn3+T   .125   .125   .125  .126  .0059  .0059  .0059      0      0      0
AlM       .5     .5     .5  .823  .0053  .0053  .0053      0      0      0
MgM       .5     .5     .5 .0705  .0053  .0053  .0053      0      0      0
Mn2+M     .5     .5     .5  .044  .0053  .0053  .0053      0      0      0
Mn3+M     .5     .5     .5  .062  .0053  .0053  .0053      0      0      0
O     .26231 .26231 .26231        .0107  .0107  .0107      0      0      0
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Welshite
Download hom/welshite.pdf
Grew E S, Barbier J, Britten J, Halenius U, Shearer C K
Download am/vol92/AM92_80.pdf
American Mineralogist 92 (2007) 80-90
The crystal chemistry of welshite, a non-centrosymmetric (P1) aenigmatite-
sapphirine-surinamite group mineral
_database_code_amcsd 0004268
10.394 10.777 8.896 105.953 96.294 124.948 P1
atom        x       y       z occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaM8A -.18235 -.60723 -.40103     .01295  .0116  .0153  .0133  .0092  .0029  .0061
MgM7A  -.9834  -.7343  -.2664      .0090  .0097  .0094  .0079  .0058  .0043  .0037
SbM7   .00111  .73408  .26722     .00660 .00631 .00714 .00669 .00446 .00241 .00267
MgM1   .00014  .00010  .50002 .87  .0077  .0083  .0082  .0058  .0054  .0014  .0017
MnM1   .00014  .00010  .50002 .13  .0077  .0083  .0082  .0058  .0054  .0014  .0017
MgM2   .01798  .50023  .99824 .92  .0073  .0077  .0054  .0059  .0038  .0016  .0006
MnM2   .01798  .50023  .99824 .08  .0073  .0077  .0054  .0059  .0038  .0016  .0006
MgM3    .3239   .8482   .1761 .95  .0078  .0074  .0085  .0080  .0047  .0034  .0048
MnM3    .3239   .8482   .1761 .05  .0078  .0074  .0085  .0080  .0047  .0034  .0048
MgM4    .7795   .8236   .1511 .94  .0082  .0095  .0091  .0083  .0065  .0037  .0047
MnM4    .7795   .8236   .1511 .06  .0082  .0095  .0091  .0083  .0065  .0037  .0047
MgM5   .10217  .93896   .0591 .66  .0080  .0068  .0089  .0103  .0048  .0037  .0064
MnM5   .10217  .93896   .0591 .34  .0080  .0068  .0089  .0103  .0048  .0037  .0064
MgM6   .60094  .93429  .06176 .64  .0085  .0076  .0112  .0097  .0064  .0041  .0067
MnM6   .60094  .93429  .06176 .36  .0085  .0076  .0112  .0097  .0064  .0041  .0067
CaM8   .21764  .61485  .39909 .89 .01173  .0128  .0112  .0114  .0081  .0019  .0046
MnM8   .21764  .61485  .39909 .11 .01173  .0128  .0112  .0114  .0081  .0019  .0046
CaM9   .65965  .60580  .38813 .97 .01094  .0090  .0106  .0099  .0043  .0039  .0044
MnM9   .65965  .60580  .38813 .03 .01094  .0090  .0106  .0099  .0043  .0039  .0044
SbM3A -.30241 -.85907 -.16766     .00697 .00568 .00645 .00894 .00378 .00267 .00341
SbM4A -.77663 -.83350 -.14338     .00631 .00595 .00769 .00564 .00450 .00204 .00265
MgM5A  -.0876  -.9431  -.0495 .91  .0073  .0051  .0077  .0076  .0040  .0012  .0021
MnM5A  -.0876  -.9431  -.0495 .09  .0073  .0051  .0077  .0076  .0040  .0012  .0021
MgM6A  -.5963  -.9576  -.0515 .98  .0078  .0078  .0087  .0088  .0062  .0034  .0033
MnM6A  -.5963  -.9576  -.0515 .02  .0078  .0078  .0087  .0088  .0062  .0034  .0033
CaM9A -.65242 -.59444 -.39025 .92 .01082  .0095  .0096  .0125  .0053  .0045  .0050
MnM9A -.65242 -.59444 -.39025 .08 .01082  .0095  .0096  .0125  .0053  .0045  .0050
SiT1   .48339  .23642  .33405      .0069  .0064  .0062  .0057  .0035  .0002  .0015
BeT4    .2828   .3376   .2293      .0096   .010   .014   .009   .008   .006   .007
AlT6A -.35486 -.56862 -.05331 .56 .00665  .0056  .0061  .0066  .0035  .0013  .0015
FeT6A -.35486 -.56862 -.05331 .44 .00665  .0056  .0061  .0066  .0035  .0013  .0015
SiT2   .99016  .23313  .34155 .99  .0069  .0068  .0067  .0060  .0040  .0015  .0020
AsT2   .99016  .23313  .34155 .01  .0069  .0068  .0067  .0060  .0040  .0015  .0020
BeT3    .7950   .3404   .2365 .52  .0069  .0059  .0090  .0049  .0043  .0020  .0026
AlT3    .7950   .3404   .2365 .48  .0069  .0059  .0090  .0049  .0043  .0020  .0026
FeT5   .36557  .05528  .56726 .52 .00721  .0075  .0074  .0059  .0048  .0011  .0020
AlT5   .36557  .05528  .56726 .48 .00721  .0075  .0074  .0059  .0048  .0011  .0020
SiT6   .37304  .55842  .06359 .87  .0071  .0058  .0068  .0076  .0039  .0018  .0020
AsT6   .37304  .55842  .06359 .13  .0071  .0058  .0068  .0076  .0039  .0018  .0020
BeT1A  -.4676  -.2339  -.3343      .0094   .009   .007   .008   .005   .000  -.001
BeT2A  -.9712  -.2348  -.3445 .81  .0081  .0090  .0077  .0082  .0056  .0022  .0035
AlT2A  -.9712  -.2348  -.3445 .19  .0081  .0090  .0077  .0082  .0056  .0022  .0035
SiT3A -.77682 -.34095 -.23952 .97  .0065  .0054  .0059  .0062  .0027  .0020  .0022
AsT3A -.77682 -.34095 -.23952 .03  .0065  .0054  .0059  .0062  .0027  .0020  .0022
SiT4A -.26661 -.33449 -.23107      .0066  .0063  .0066  .0052  .0039  .0008  .0013
SiT5A -.35996 -.06611 -.55804 .90  .0065  .0062  .0067  .0051  .0037  .0019  .0015
AsT5A -.35996 -.06611 -.55804 .10  .0065  .0062  .0067  .0051  .0037  .0019  .0015
O1      .3618   .0612   .1699      .0091   .011   .008  .0057  .0054  .0016  .0013
O2      .8612   .0605   .1731      .0095  .0110  .0065   .010  .0055  .0026  .0030
O3      .4636   .0339   .7300      .0102  .0066   .015  .0083  .0070  .0022  .0044
O4      .0301   .9339   .2757      .0101  .0089  .0096  .0119  .0061  .0017  .0047
O5      .2407   .8526   .3857      .0113  .0078   .014   .013  .0068  .0024  .0087
O6      .2580   .1417   .6367      .0100  .0082  .0109  .0082  .0045  .0034  .0041
O7      .5172   .2062   .4980      .0097  .0092  .0106  .0083  .0056  .0020  .0048
O8      .0439   .2141   .5085      .0081  .0111  .0097  .0058  .0079  .0026  .0030
O9      .9049   .3221   .3745      .0116  .0128  .0153  .0114  .0104  .0050  .0070
O10     .4069   .3331   .3630      .0092  .0079  .0091  .0097  .0048  .0027  .0043
O11     .6581   .1668   .0517      .0086  .0093  .0096  .0076  .0064  .0026  .0032
O12     .1638   .1696   .0586      .0087   .011  .0067   .007  .0054  .0035  .0013
O13     .5365   .7056   .0402      .0103  .0063   .013  .0110  .0050  .0040  .0061
O14     .0667   .7249   .0682      .0093  .0090  .0111  .0075  .0064  .0024  .0034
O15     .2569   .6081   .1191      .0091  .0067  .0081  .0114  .0047  .0024  .0028
O16     .2671   .3859   .8788      .0073  .0119  .0061  .0069  .0069  .0043  .0028
O17     .4164   .5003   .1979      .0101  .0068  .0070  .0134  .0021  .0033  .0057
O18     .9533   .5177   .2203      .0101   .013   .010  .0097  .0076  .0053  .0041
O19     .1691   .3623   .3216      .0089  .0088  .0083  .0080  .0051  .0039  .0014
O20     .6726   .3664   .3304      .0102  .0063  .0084  .0115  .0030  .0029  .0030
O1A    -.3417  -.0605  -.1673      .0076   .012  .0056  .0062  .0068  .0026  .0011
O2A    -.8352  -.0506  -.1703      .0075  .0093  .0074  .0045  .0061 -.0014  .0002
O3A    -.4387  -.0444  -.7067      .0098  .0084  .0083  .0088  .0038  .0011  .0030
O4A    -.0053  -.9366  -.2632      .0069  .0060  .0063  .0054  .0035  .0010  .0002
O5A    -.2484  -.8808  -.3866      .0076  .0060  .0061  .0045  .0012  .0022  .0006
O6A    -.2471  -.1215  -.6078      .0098  .0098  .0113  .0082  .0071  .0023  .0029
O7A    -.4966  -.2005  -.4982      .0096  .0113  .0092  .0074  .0057  .0031  .0043
O8A    -.0347  -.2186  -.5181      .0079  .0086  .0107  .0097  .0065  .0068  .0082
O9A    -.8815  -.3205  -.3687      .0089  .0119  .0101  .0085  .0091  .0026  .0034
O10A   -.3884  -.3307  -.3585      .0089  .0105  .0093  .0069  .0069  .0009  .0024
O11A   -.6539  -.1761  -.0614      .0080  .0053  .0080  .0061  .0027  .0016  .0010
O12A   -.1480  -.1676  -.0594      .0084  .0088  .0086  .0051  .0053  .0014  .0007
O13A   -.5462  -.7333  -.0370      .0101   .010   .009   .011  .0056  .0037  .0052
O14A   -.0660  -.7377  -.0643      .0085  .0074  .0088  .0093  .0052  .0025  .0036
O15A   -.2401  -.6382  -.1385      .0100  .0092  .0066   .012  .0036  .0043  .0039
O16A   -.2402  -.3891  -.8514      .0092  .0060   .011  .0087  .0058 -.0002  .0021
O17A   -.3965  -.4984  -.1994      .0102  .0096  .0105  .0084  .0051  .0036  .0041
O18A   -.9233  -.5077  -.2175      .0077  .0068  .0075  .0070  .0031  .0033  .0039
O19A   -.1537  -.3627  -.3220      .0110  .0082  .0099  .0138  .0057  .0039  .0036
O20A   -.6617  -.3690  -.3310      .0075  .0082  .0055  .0075  .0039  .0033  .0018
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: Mgt100
_database_code_amcsd 0004815
8.3967 8.3967 8.3967 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125  .0056  .0056  .0056      0      0      0
FeM     .5     .5     .5  .0071  .0071  .0071 .00072 .00072 .00072
O   .25476 .25476 .25476  .0072  .0072  .0072 -.0005 -.0005 -.0005
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10C
_database_code_amcsd 0004816
8.4067 8.4067 8.4067 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125      .00506 .00506 .00506      0      0      0
FeM     .5     .5     .5 .952 .00663 .00663 .00663 .00100 .00100 .00100
TiM     .5     .5     .5 .048 .00663 .00663 .00663 .00100 .00100 .00100
O   .25496 .25496 .25496       .0069  .0069  .0069 -.0008 -.0008 -.0008
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50B
_database_code_amcsd 0004817
8.4095 8.4095 8.4095 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0059  .0059  .0059      0      0      0
FeM     .5     .5     .5 .951 .00735 .00735 .00735 .00092 .00092 .00092
TiM     .5     .5     .5 .049 .00735 .00735 .00735 .00092 .00092 .00092
O   .25502 .25502 .25502       .0078  .0078  .0078 -.0007 -.0007 -.0007
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10Ai
_database_code_amcsd 0004818
8.4145 8.4145 8.4145 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0038  .0038  .0038      0      0      0
FeM     .5     .5     .5 .907 .00534 .00534 .00534 .00103 .00103 .00103
TiM     .5     .5     .5 .093 .00534 .00534 .00534 .00103 .00103 .00103
O   .25502 .25502 .25502       .0057  .0057  .0057 -.0006 -.0006 -.0006
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi10Ao
_database_code_amcsd 0004819
8.4250 8.4250 8.4250 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0092  .0092  .0092      0      0      0
FeM     .5     .5     .5 .879  .0107  .0107  .0107 .00092 .00092 .00092
TiM     .5     .5     .5 .121  .0107  .0107  .0107 .00092 .00092 .00092
O   .25535 .25535 .25535       .0115  .0115  .0115 -.0007 -.0007 -.0007
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi20A
_database_code_amcsd 0004820
8.4348 8.4348 8.4348 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0045  .0045  .0045      0      0      0
FeM     .5     .5     .5 .823  .0050  .0050  .0050 .00068 .00068 .00068
TiM     .5     .5     .5 .177  .0050  .0050  .0050 .00068 .00068 .00068
O   .25596 .25596 .25596       .0073  .0073  .0073 -.0006 -.0006 -.0006
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Magnetite
Download hom/magnetite.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi30A
_database_code_amcsd 0004821
8.4569 8.4569 8.4569 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
FeT   .125   .125   .125       .0059  .0059  .0059      0      0      0
FeM     .5     .5     .5 .769 .00591 .00591 .00591 .00043 .00043 .00043
TiM     .5     .5     .5 .231 .00591 .00591 .00591 .00043 .00043 .00043
O   .25660 .25660 .25660       .0087  .0087  .0087 -.0004 -.0004 -.0004
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50Bd
_database_code_amcsd 0004822
8.4716 8.4716 8.4716 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125       .0076  .0076  .0076       0       0       0
FeM     .5     .5     .5 .6935 .0067  .0067  .0067 -.00003 -.00003 -.00003
TiM     .5     .5     .5 .2925 .0067  .0067  .0067 -.00003 -.00003 -.00003
AlM     .5     .5     .5  .014 .0067  .0067  .0067 -.00003 -.00003 -.00003
O   .25797 .25797 .25797       .0109  .0109  .0109  -.0007  -.0007  -.0007
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi50C
_database_code_amcsd 0004823
8.4875 8.4875 8.4875 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125       .0098  .0098  .0098       0       0       0
FeM     .5     .5     .5 .678  .0088  .0088  .0088 -.00011 -.00011 -.00011
TiM     .5     .5     .5 .322  .0088  .0088  .0088 -.00011 -.00011 -.00011
O   .25827 .25827 .25827       .0128  .0128  .0128  -.0006  -.0006  -.0006
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi40A
_database_code_amcsd 0004824
8.4972 8.4972 8.4972 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0093  .0093  .0093       0       0       0
FeM     .5     .5     .5 .6435  .0077  .0077  .0077 -.00020 -.00020 -.00020
TiM     .5     .5     .5 .3565  .0077  .0077  .0077 -.00020 -.00020 -.00020
O   .25855 .25855 .25855        .0128  .0128  .0128  -.0011  -.0011  -.0011
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi60A
_database_code_amcsd 0004825
8.4975 8.4975 8.4975 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0073  .0073  .0073       0       0       0
FeM     .5     .5     .5  .655  .0058  .0058  .0058 -.00027 -.00027 -.00027
TiM     .5     .5     .5  .345  .0058  .0058  .0058 -.00027 -.00027 -.00027
O   .25917 .25917 .25917        .0108  .0108  .0108  -.0019  -.0019  -.0019
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi70A
_database_code_amcsd 0004826
8.5052 8.5052 8.5052 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0130  .0130  .0130       0       0       0
FeM     .5     .5     .5  .624  .0115  .0115  .0115 -.00049 -.00049 -.00049
TiM     .5     .5     .5  .376  .0115  .0115  .0115 -.00049 -.00049 -.00049
O   .25947 .25947 .25947        .0165  .0165  .0165  -.0011  -.0011  -.0011
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi80Ac
_database_code_amcsd 0004827
8.5059 8.5059 8.5059 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5 .6235  .0057  .0057  .0057 -.00025 -.00025 -.00025
TiM     .5     .5     .5 .3755  .0057  .0057  .0057 -.00025 -.00025 -.00025
O   .25924 .25924 .25924        .0111  .0111  .0111  -.0016  -.0016  -.0016
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTi80Af
_database_code_amcsd 0004828
8.5079 8.5079 8.5079 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5  .622  .0057  .0057  .0057 -.00022 -.00022 -.00022
TiM     .5     .5     .5  .378  .0057  .0057  .0057 -.00022 -.00022 -.00022
O   .25912 .25912 .25912        .0113  .0113  .0113  -.0019  -.0019  -.0019
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib3
_database_code_amcsd 0004829
8.5139 8.5139 8.5139 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0075  .0075  .0075       0       0       0
FeM     .5     .5     .5    .6  .0054  .0054  .0054 -.00051 -.00051 -.00051
TiM     .5     .5     .5    .4  .0054  .0054  .0054 -.00051 -.00051 -.00051
O   .25980 .25980 .25980        .0113  .0113  .0113  -.0024  -.0024  -.0024
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib2
_database_code_amcsd 0004830
8.5220 8.5220 8.5220 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0073  .0073  .0073       0       0       0
FeM     .5     .5     .5 .5775  .0049  .0049  .0049 -.00058 -.00058 -.00058
TiM     .5     .5     .5 .4225  .0049  .0049  .0049 -.00058 -.00058 -.00058
O   .26025 .26025 .26025        .0110  .0110  .0110  -.0029  -.0029  -.0029
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib4
_database_code_amcsd 0004831
8.5274 8.5274 8.5274 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0117  .0117  .0117       0       0       0
FeM     .5     .5     .5  .546  .0092  .0092  .0092 -.00068 -.00068 -.00068
TiM     .5     .5     .5  .454  .0092  .0092  .0092 -.00068 -.00068 -.00068
O   .26065 .26065 .26065        .0156  .0156  .0156  -.0034  -.0034  -.0034
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib1c
_database_code_amcsd 0004832
8.5307 8.5307 8.5307 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0077  .0077  .0077       0       0       0
FeM     .5     .5     .5  .535  .0051  .0051  .0051 -.00068 -.00068 -.00068
TiM     .5     .5     .5  .465  .0051  .0051  .0051 -.00068 -.00068 -.00068
O   .26077 .26077 .26077        .0119  .0119  .0119  -.0038  -.0038  -.0038
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
Download am/vol94/AM94_181.pdf
American Mineralogist 94 (2009) 181-189
Crystal chemistry of the magnetite-ulvospinel series
Locality: synthetic
Note: FeTib1b
_database_code_amcsd 0004833
8.5322 8.5322 8.5322 90 90 90 *Fd3m
.125 .125 .125
atom     x      y      z   occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT   .125   .125   .125        .0104  .0104  .0104       0       0       0
FeM     .5     .5     .5 .5275  .0076  .0076  .0076 -.00071 -.00071 -.00071
TiM     .5     .5     .5 .4725  .0076  .0076  .0076 -.00071 -.00071 -.00071
O   .26074 .26074 .26074        .0143  .0143  .0143  -.0035  -.0035  -.0035
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Pargasite
Download hom/pargasite.pdf
Halenius U, Bosi F
 
American Mineralogist 97 (2012) 1635-1640
Cation ordering in Pb2+-bearing, Mn3+-rich pargasite from Langban, Sweden
Locality: Langban, Sweden
_database_code_amcsd 0019530
9.9448 18.0171 5.2829 90 105.445 90 C2/m
atom         x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
NaA2         0 .47416      0  .90  .0639  .0289   .048   .124       0   .038       0
Pb2+A2       0 .47416      0 .067  .0639  .0289   .048   .124       0   .038       0
KA2          0 .47416      0  .03  .0639  .0289   .048   .124       0   .038       0
MgM1         0 .08888     .5  .91  .0062  .0075  .0063  .0053       0  .0023       0
Mn3+M1       0 .08888     .5 .055  .0062  .0075  .0063  .0053       0  .0023       0
Fe3+M1       0 .08888     .5 .025  .0062  .0075  .0063  .0053       0  .0023       0
AlM1         0 .08888     .5  .01  .0062  .0075  .0063  .0053       0  .0023       0
MgM2         0 .17595      0 .805  .0051  .0056  .0051  .0049       0  .0018       0
Mn3+M2       0 .17595      0  .14  .0051  .0056  .0051  .0049       0  .0018       0
AlM2         0 .17595      0 .055  .0051  .0056  .0051  .0049       0  .0018       0
MgM3         0      0      0  .81  .0058  .0067  .0056  .0050       0  .0017       0
Mn3+M3       0      0      0  .04  .0058  .0067  .0056  .0050       0  .0017       0
AlM3         0      0      0  .14  .0058  .0067  .0056  .0050       0  .0017       0
CaM4         0 .27952     .5 .965 .00906  .0113  .0074  .0101       0 .00564       0
Mn2+M4'      0  .2628     .5  .07   .011
SiT1    .27974 .08489 .30315 .593 .00699  .0066  .0071  .0071 -.00048 .00154 -.00030
AlT1    .27974 .08489 .30315 .407 .00699  .0066  .0071  .0071 -.00048 .00154 -.00030
SiT2    .28968 .17254 .81127      .00629  .0061 .00688 .00595 -.00047 .00168  .00010
O1      .10767 .08634 .21947       .0091  .0078  .0108  .0084  -.0010  .0017   .0002
O2      .12024 .17250 .72790       .0076  .0057  .0091  .0079   .0002  .0014   .0003
O3      .10770      0 .71802       .0089  .0069  .0095  .0102       0  .0019       0
O4      .36588 .24907 .78694       .0101  .0115  .0085  .0109  -.0026  .0041  -.0004
O5      .34870 .13969 .11256       .0114  .0093  .0150  .0089  -.0004  .0004   .0048
O6      .34450 .11446 .61330       .0118  .0088  .0139  .0129   .0008  .0029  -.0051
O7      .34069      0  .2734       .0132  .0094  .0129  .0169       0  .0029       0
H3        .210      0   .766        .013
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl05b
Locality: synthetic
_database_code_amcsd 0019563
8.0853 8.0853 8.0853 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .01  .0045  .0045  .0045       0       0       0
MgT    .125   .125   .125 .75  .0045  .0045  .0045       0       0       0
AlT    .125   .125   .125 .25  .0045  .0045  .0045       0       0       0
MgM      .5     .5     .5 .12  .0046  .0046  .0046 -.00014 -.00014 -.00014
AlM      .5     .5     .5 .88  .0046  .0046  .0046 -.00014 -.00014 -.00014
O    .26200 .26200 .26200      .0078  .0078  .0078  .00022  .00022  .00022
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Spinel
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Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl15a2
Locality: synthetic
_database_code_amcsd 0019564
8.0858 8.0858 8.0858 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .03  .0043  .0043  .0043       0       0       0
MgT    .125   .125   .125  .73  .0043  .0043  .0043       0       0       0
AlT    .125   .125   .125  .24  .0043  .0043  .0043       0       0       0
CuM      .5     .5     .5 .015  .0045  .0045  .0045 -.00011 -.00011 -.00011
MgM      .5     .5     .5 .105  .0045  .0045  .0045 -.00011 -.00011 -.00011
AlM      .5     .5     .5  .88  .0045  .0045  .0045 -.00011 -.00011 -.00011
O    .26208 .26208 .26208       .0078  .0078  .0078  .00010  .00010  .00010
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl30bw
Locality: synthetic
_database_code_amcsd 0019565
8.0857 8.0857 8.0857 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .07  .0056  .0056  .0056       0       0       0
MgT    .125   .125   .125  .68  .0056  .0056  .0056       0       0       0
AlT    .125   .125   .125  .25  .0056  .0056  .0056       0       0       0
CuM      .5     .5     .5 .025  .0048  .0048  .0048 -.00021 -.00021 -.00021
MgM      .5     .5     .5  .10  .0048  .0048  .0048 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .875  .0048  .0048  .0048 -.00021 -.00021 -.00021
O    .26203 .26203 .26203       .0085  .0085  .0085  .00018  .00018  .00018
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Spinel
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Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl50bw
Locality: synthetic
_database_code_amcsd 0019566
8.0867 8.0867 8.0867 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .14  .0059  .0059  .0059       0       0       0
MgT    .125   .125   .125 .62  .0059  .0059  .0059       0       0       0
AlT    .125   .125   .125 .24  .0059  .0059  .0059       0       0       0
CuM      .5     .5     .5 .05 .00477 .00477 .00477 -.00019 -.00019 -.00019
MgM      .5     .5     .5 .07 .00477 .00477 .00477 -.00019 -.00019 -.00019
AlM      .5     .5     .5 .88 .00477 .00477 .00477 -.00019 -.00019 -.00019
O    .26204 .26204 .26204      .0087  .0087  .0087  .00016  .00016  .00016
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl70aw
Locality: synthetic
_database_code_amcsd 0019567
8.0852 8.0852 8.0852 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .24  .0067  .0067  .0067       0       0       0
MgT    .125   .125   .125  .52  .0067  .0067  .0067       0       0       0
AlT    .125   .125   .125  .24  .0067  .0067  .0067       0       0       0
CuM      .5     .5     .5 .085 .00523 .00523 .00523 -.00024 -.00024 -.00024
MgM      .5     .5     .5 .035 .00523 .00523 .00523 -.00024 -.00024 -.00024
AlM      .5     .5     .5 .875 .00523 .00523 .00523 -.00024 -.00024 -.00024
O    .26198 .26198 .26198       .0096  .0096  .0096   .0001   .0001   .0001
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Spinel
Download hom/spinel.pdf
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl70bm
Locality: synthetic
_database_code_amcsd 0019568
8.0846 8.0846 8.0846 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .26  .0069  .0069  .0069       0       0       0
MgT    .125   .125   .125 .50  .0069  .0069  .0069       0       0       0
AlT    .125   .125   .125 .24  .0069  .0069  .0069       0       0       0
CuM      .5     .5     .5 .09  .0055  .0055  .0055 -.00023 -.00023 -.00023
MgM      .5     .5     .5 .03  .0055  .0055  .0055 -.00023 -.00023 -.00023
AlM      .5     .5     .5 .88  .0055  .0055  .0055 -.00023 -.00023 -.00023
O    .26200 .26200 .26200      .0102  .0102  .0102   .0001   .0001   .0001
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(Cu.69Mg.31)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl90dw
Locality: synthetic
_database_code_amcsd 0019569
8.0857 8.0857 8.0857 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .43  .0079  .0079  .0079       0       0       0
MgT    .125   .125   .125 .31  .0079  .0079  .0079       0       0       0
AlT    .125   .125   .125 .26  .0079  .0079  .0079       0       0       0
CuM      .5     .5     .5 .13  .0060  .0060  .0060 -.00027 -.00027 -.00027
AlM      .5     .5     .5 .87  .0060  .0060  .0060 -.00027 -.00027 -.00027
O    .26191 .26191 .26191      .0114  .0114  .0114   .0000   .0000   .0000
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(Cu.70Mg.30)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl90dm
Locality: synthetic
_database_code_amcsd 0019570
8.0831 8.0831 8.0831 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125 .44  .0082  .0082  .0082       0       0       0
MgT    .125   .125   .125 .30  .0082  .0082  .0082       0       0       0
AlT    .125   .125   .125 .26  .0082  .0082  .0082       0       0       0
CuM      .5     .5     .5 .13  .0061  .0061  .0061 -.00026 -.00026 -.00026
AlM      .5     .5     .5 .87  .0061  .0061  .0061 -.00026 -.00026 -.00026
O    .26193 .26193 .26193      .0114  .0114  .0114   .0001   .0001   .0001
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(Cu.78Mg.22)Al2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl95b
Locality: synthetic
_database_code_amcsd 0019571
8.0841 8.0841 8.0841 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .51  .0081  .0081  .0081       0       0       0
MgT    .125   .125   .125  .22  .0081  .0081  .0081       0       0       0
AlT    .125   .125   .125  .27  .0081  .0081  .0081       0       0       0
CuM      .5     .5     .5 .135  .0061  .0061  .0061 -.00029 -.00029 -.00029
AlM      .5     .5     .5 .865  .0061  .0061  .0061 -.00029 -.00029 -.00029
O    .26183 .26183 .26183       .0118  .0118  .0118  -.0001  -.0001  -.0001
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CuAl2O4
 
Fregola R A, Bosi F, Skogby H, Halenius U
 
American Mineralogist 97 (2012) 1821-1827
Cation ordering over short-range and long-range scales
in the MgAl2O4-CuAl2O4 series
Sample: CuAl100h
Locality: synthetic
_database_code_amcsd 0019572
8.0793 8.0793 8.0793 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CuT    .125   .125   .125  .71  .0094  .0094  .0094       0       0       0
AlT    .125   .125   .125  .29  .0094  .0094  .0094       0       0       0
CuM      .5     .5     .5 .145  .0069  .0069  .0069 -.00031 -.00031 -.00031
AlM      .5     .5     .5 .855  .0069  .0069  .0069 -.00031 -.00031 -.00031
O    .26167 .26167 .26167       .0131  .0131  .0131   .0001   .0001   .0001
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl0.5
Locality: synthetic
_database_code_amcsd 0019574
8.0851 8.0851 8.0851 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .06  .0048  .0048  .0048       0       0       0
MgT    .125   .125   .125  .70  .0048  .0048  .0048       0       0       0
AlT    .125   .125   .125  .24  .0048  .0048  .0048       0       0       0
CoM      .5     .5     .5 .005  .0045  .0045  .0045 -.00013 -.00013 -.00013
MgM      .5     .5     .5 .115  .0045  .0045  .0045 -.00013 -.00013 -.00013
AlM      .5     .5     .5  .88  .0045  .0045  .0045 -.00013 -.00013 -.00013
O    .26209 .26209 .26209       .0078  .0078  .0078  .00021  .00021  .00021
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl1
Locality: synthetic
_database_code_amcsd 0019575
8.0848 8.0848 8.0848 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .07  .0046  .0046  .0046       0       0       0
MgT    .125   .125   .125  .69  .0046  .0046  .0046       0       0       0
AlT    .125   .125   .125  .23  .0046  .0046  .0046       0       0       0
CoM      .5     .5     .5 .005  .0043  .0043  .0043 -.00013 -.00013 -.00013
MgM      .5     .5     .5  .11  .0043  .0043  .0043 -.00013 -.00013 -.00013
AlM      .5     .5     .5 .885  .0043  .0043  .0043 -.00013 -.00013 -.00013
O    .26216 .26216 .26216       .0076  .0076  .0076  .00017  .00017  .00017
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl10
Locality: synthetic
_database_code_amcsd 0019576
8.0840 8.0840 8.0840 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .09  .0047  .0047  .0047       0       0       0
MgT    .125   .125   .125  .68  .0047  .0047  .0047       0       0       0
AlT    .125   .125   .125  .23  .0047  .0047  .0047       0       0       0
CoM      .5     .5     .5  .01  .0045  .0045  .0045 -.00011 -.00011 -.00011
MgM      .5     .5     .5 .105  .0045  .0045  .0045 -.00011 -.00011 -.00011
AlM      .5     .5     .5 .885  .0045  .0045  .0045 -.00011 -.00011 -.00011
O    .26216 .26216 .26216       .0076  .0076  .0076  .00017  .00017  .00017
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl14
Locality: synthetic
_database_code_amcsd 0019577
8.0875 8.0875 8.0875 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125 .23  .0049  .0049  .0049       0       0       0
MgT    .125   .125   .125 .55  .0049  .0049  .0049       0       0       0
AlT    .125   .125   .125 .22  .0049  .0049  .0049       0       0       0
CoM      .5     .5     .5 .01  .0043  .0043  .0043 -.00016 -.00016 -.00016
MgM      .5     .5     .5 .10  .0043  .0043  .0043 -.00016 -.00016 -.00016
AlM      .5     .5     .5 .89  .0043  .0043  .0043 -.00016 -.00016 -.00016
O    .26242 .26242 .26242      .0076  .0076  .0076  .00015  .00015  .00015
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl20
Locality: synthetic
_database_code_amcsd 0019578
8.0902 8.0902 8.0902 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .31  .0050  .0050  .0050       0       0       0
MgT    .125   .125   .125  .48  .0050  .0050  .0050       0       0       0
AlT    .125   .125   .125  .21  .0050  .0050  .0050       0       0       0
CoM      .5     .5     .5 .015  .0043  .0043  .0043 -.00018 -.00018 -.00018
MgM      .5     .5     .5  .09  .0043  .0043  .0043 -.00018 -.00018 -.00018
AlM      .5     .5     .5 .895  .0043  .0043  .0043 -.00018 -.00018 -.00018
O    .26249 .26249 .26249       .0076  .0076  .0076   .0002   .0002   .0002
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Spinel
Download hom/spinel.pdf
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl34
Locality: synthetic
_database_code_amcsd 0019579
8.0914 8.0914 8.0914 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .44  .0052  .0052  .0052       0       0       0
MgT    .125   .125   .125  .37  .0052  .0052  .0052       0       0       0
AlT    .125   .125   .125  .19  .0052  .0052  .0052       0       0       0
CoM      .5     .5     .5  .02  .0044  .0044  .0044 -.00021 -.00021 -.00021
MgM      .5     .5     .5 .075  .0044  .0044  .0044 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .905  .0044  .0044  .0044 -.00021 -.00021 -.00021
O    .26281 .26281 .26281       .0078  .0078  .0078   .0002   .0002   .0002
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(Co.59Mg.41)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl45
Locality: synthetic
_database_code_amcsd 0019580
8.0943 8.0943 8.0943 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .54  .0048  .0048  .0048       0       0       0
MgT    .125   .125   .125  .30  .0048  .0048  .0048       0       0       0
AlT    .125   .125   .125  .17  .0048  .0048  .0048       0       0       0
CoM      .5     .5     .5 .025  .0039  .0039  .0039 -.00020 -.00020 -.00020
MgM      .5     .5     .5 .055  .0039  .0039  .0039 -.00020 -.00020 -.00020
AlM      .5     .5     .5 .915  .0039  .0039  .0039 -.00020 -.00020 -.00020
O    .26308 .26308 .26308       .0071  .0071  .0071   .0001   .0001   .0001
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(Co.63Mg.37)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl50
Locality: synthetic
_database_code_amcsd 0019581
8.0957 8.0957 8.0957 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .52  .0056  .0056  .0056       0       0       0
MgT    .125   .125   .125  .27  .0056  .0056  .0056       0       0       0
AlT    .125   .125   .125  .21  .0056  .0056  .0056       0       0       0
CoM      .5     .5     .5 .055  .0045  .0045  .0045 -.00021 -.00021 -.00021
MgM      .5     .5     .5  .05  .0045  .0045  .0045 -.00021 -.00021 -.00021
AlM      .5     .5     .5 .895  .0045  .0045  .0045 -.00021 -.00021 -.00021
O    .26251 .26251 .26251       .0088  .0088  .0088   .0002   .0002   .0002
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(Co.76Mg.25)Al2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl67
Locality: synthetic
_database_code_amcsd 0019582
8.1010 8.1010 8.1010 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .67 .00543 .00543 .00543       0       0       0
MgT    .125   .125   .125  .17 .00543 .00543 .00543       0       0       0
AlT    .125   .125   .125  .16 .00543 .00543 .00543       0       0       0
CoM      .5     .5     .5 .045  .0045  .0045  .0045 -.00027 -.00027 -.00027
MgM      .5     .5     .5  .04  .0045  .0045  .0045 -.00027 -.00027 -.00027
AlM      .5     .5     .5  .92  .0045  .0045  .0045 -.00027 -.00027 -.00027
O    .26321 .26321 .26321       .0078  .0078  .0078 -.00003 -.00003 -.00003
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CoAl2O4
 
Bosi F, Halenius U, D'Ippolito V, Andreozzi G B
 
American Mineralogist 97 (2012) 1834-1840
Blue spinel crystals in the MgAl2O4-CoAl2O4 series: Part II.
Cation ordering over short-range and long-range scales
Sample: CoAl100
Locality: synthetic
_database_code_amcsd 0019583
8.1047 8.1047 8.1047 90 90 90 *Fd3m
.125 .125 .125
atom      x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
CoT    .125   .125   .125  .87 .00524 .00524 .00524       0       0       0
AlT    .125   .125   .125  .13 .00524 .00524 .00524       0       0       0
CoM      .5     .5     .5 .065  .0040  .0040  .0040 -.00028 -.00028 -.00028
AlM      .5     .5     .5 .935  .0040  .0040  .0040 -.00028 -.00028 -.00028
O    .26355 .26355 .26355       .0074  .0074  .0074  -.0002  -.0002  -.0002
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Vesuvianite
Download hom/vesuvianite.pdf
Halenius U, Bosi F, Gatedal K
 
American Mineralogist 98 (2013) 566-573
Crystal structure and chemistry of skarn-associated bismuthian vesuvianite
Locality: Langban Mn-Fe deposit, central Sweden
_database_code_amcsd 0020160
15.7018 15.7018 11.8648 90 90 90 *P4/nnc
.25 .25 .25
atom       x       y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
CaX1     .75     .25    .25       .0169  .0269  .0150  .0088   .000   .000   .000
CaX2 -.18937  .04448 .37940       .0142  .0140  .0182  .0104  .0008 -.0016 -.0005
BiX3  .91052  .83432 .86868 .1240 .0204
CaX3 -.10225 -.18232 .89613 .8111 .0239
CaX4     .75     .75  .1416  .457 .0291  .0197  .0197   .048   .000   .000   .000
CeX4     .75     .75  .1416  .043 .0291  .0197  .0197   .048   .000   .000   .000
AlT1   .0566   .0566    .25 .1098  .012
MnY1     .75     .75  .0483  .344 .0267  .0142  .0142   .052   .000   .000   .000
MgY1     .75     .75  .0483  .156 .0267  .0142  .0142   .052   .000   .000   .000
AlY2       0       0      0 1.041 .0128  .0133  .0128  .0124  .0004  .0019  .0017
AlY3 -.11248  .12049 .12697  .847 .0125  .0142  .0139  .0092  .0007  .0011  .0003
FeY3 -.11248  .12049 .12697  .153 .0125  .0142  .0139  .0092  .0007  .0011  .0003
SiZ1     .75     .25      0  .936 .0100  .0120  .0120  .0059   .000   .000   .000
SiZ2 -.17996  .04190 .87164  .931 .0110  .0104  .0158  .0070  .0004 -.0010  .0023
SiZ3 -.08294 -.15023 .36360       .0139  .0195  .0137  .0086  .0025  .0003 -.0011
O1    -.2204   .1730  .0852       .0171  .0236  .0167  .0108 -.0012  .0011  .0006
O2    -.1180   .1602  .2801       .0190  .0226  .0201  .0142 -.0010 -.0041  .0020
O4    -.0618   .1057  .4692       .0156  .0198  .0175  .0096 -.0014 -.0028  .0003
O3    -.0470   .2236  .0757       .0164  .0222  .0166  .0103  .0028 -.0003 -.0011
O5    -.1717   .0135  .1782       .0206  .0185   .027  .0160  .0063  .0019 -.0040
O6     .8799  -.2742  .0583       .0271   .039   .025  .0170  .0080  .0045  .0041
O7     .0543   .1712  .3197       .0272   .025   .037   .020  .0086  .0010  .0064
O8    -.0604  -.0910  .0680       .0176  .0167  .0189  .0171  .0023  .0066  .0020
O9    -.1440  -.1440    .25       .0205  .0272  .0272   .007  -.004 -.0011  .0011
O10      .75     .75  .8658        .051   .034   .034   .085   .000   .000   .000
O11   -.0036   .0620  .1361       .0167  .0156  .0191  .0155 -.0016 -.0020 -.0036
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Chromo-alumino-povondraite
 
Bosi F, Skogby H, Halenius U, Reznitskii L
 
American Mineralogist 98 (2013) 1557-1564
Crystallographic and spectroscopic characterization of Fe-bearing
chromo-alumino-povondraite and its relations with oxy-chromium-dravite and oxy-dravite
Locality: Sludyanka crystalline complex, Lake Baikal, Russia
_database_code_amcsd 0020261
16.0032 16.0032 7.28230 90 90 120 R3m
atom      x       y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX       0       0 .22677   .76  .0176  .0176  .0176  .0176  .0088    .000    .000
CaX       0       0 .22677   .19  .0176  .0176  .0176  .0176  .0088    .000    .000
KX        0       0 .22677   .02  .0176  .0176  .0176  .0176  .0088    .000    .000
CrY  .12364 .061822 .63687  .647 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
MgY  .12364 .061822 .63687  .328 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
AlY  .12364 .061822 .63687  .023 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
TiY  .12364 .061822 .63687  .020 .00539 .00497 .00441 .00696 .00248 -.00106 -.00053
AlZ  .29802  .26200 .60991  .623 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
MgZ  .29802  .26200 .60991  .238 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
FeZ  .29802  .26200 .60991  .078 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
VZ   .29802  .26200 .60991  .032 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
CrZ  .29802  .26200 .60991  .027 .00616 .00558 .00603 .00675 .00282 -.00016  .00023
Si   .19074  .18901      0       .00584 .00543 .00513 .00684 .00257 -.00059 -.00058
B    .11002  .22004  .4539        .0081  .0072  .0066  .0102  .0033   .0000   .0001
O1        0       0  .7666   .69  .0089  .0086  .0086  .0096  .0043    .000    .000
F1        0       0  .7666   .23  .0089  .0086  .0086  .0096  .0043    .000    .000
OH1       0       0  .7666   .08  .0089  .0086  .0086  .0096  .0043    .000    .000
O2   .06053  .12106 .48759        .0090  .0082  .0069  .0115  .0035  .00034   .0007
O3   .25870  .12935 .51092        .0117  .0165  .0135  .0060  .0082   .0009   .0004
H3    .2490   .1245   .400         .018
O4   .09266  .18532 .07159        .0112  .0088  .0172  .0103  .0086  -.0002  -.0005
O5   .18290  .09145 .09164        .0107  .0156  .0081  .0108  .0078   .0016   .0008
O6   .19286  .18338 .77946       .00875  .0113  .0081  .0072  .0051  -.0006  -.0011
O7   .28371  .28346 .07566       .01044  .0092  .0079  .0108  .0017  -.0029  -.0010
O8   .20825  .26879 .43905       .01187  .0061  .0098  .0194  .0038   .0011   .0026
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Vanadio-oxy-dravite
 
Bosi F, Skogby H, Reznitskii L, Halenius U
 
American Mineralogist 99 (2014) 218-224
Vanadio-oxy-dravite, NaV3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species
of the tourmaline supergroup
Locality: Sludyanka, Lake Baikal, Russia
_database_code_amcsd 0020018
16.0273 16.0273 7.2833 90 90 120 R3m
atom       x       y      z  occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX        0       0 .22773 .793  .0190  .0187  .0187  .0196  .0094       0       0
CaX        0       0 .22773 .207  .0190  .0187  .0187  .0196  .0094       0       0
MgY   .12348 .061742 .63626 .380 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095
VY    .12348 .061742 .63626 .505 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095
AlY   .12348 .061742 .63626  .12 .00762 .00725 .00625 .00971 .00362 -.00189 -.00095
AlZ  .298194  .26189 .61147 .630 .00619 .00565 .00608 .00672 .00286 -.00001  .00038
VZ   .298194  .26189 .61147 .123 .00619 .00565 .00608 .00672 .00286 -.00001  .00038
MgZ  .298194  .26189 .61147  .21 .00619 .00565 .00608 .00672 .00286 -.00001  .00038
CrZ  .298194  .26189 .61147  .03 .00619 .00565 .00608 .00672 .00286 -.00001  .00038
B     .11006  .22013  .4540       .0081  .0076  .0083  .0088  .0042   .0004   .0008
Si   .191026 .189347      0      .00578 .00525 .00497 .00711 .00255 -.00047 -.00057
O1         0       0  .7692       .0096  .0104  .0104  .0078  .0052       0       0
O2    .06078  .12155 .48339       .0090  .0088  .0052  .0120  .0026  .00073   .0015
O3    .26119  .13060 .51118       .0123  .0180  .0141  .0060  .0090   .0011  .00055
H3     .2593   .1296   .394        .018
O4    .09256  .18512 .07088      .01047  .0084  .0163  .0094  .0082 -.00045  -.0009
O5    .18237  .09118 .09010      .01021  .0159  .0078  .0096  .0079   .0014  .00071
O6    .19403  .18473 .77970      .00828  .0103  .0086  .0068  .0053  -.0007  -.0013
O7    .28366  .28332 .07787      .00932  .0079  .0069  .0101  .0014  -.0029  -.0008
O8    .20861  .26947 .44064      .01098  .0045  .0098  .0178  .0029   .0009   .0025
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Ulvospinel
Download hom/ulvospinel.pdf
Gatta G D, Bosi F, McIntyre G J, Halenius U
 
American Mineralogist 99 (2014) 255-260
Static positional disorder in ulvospinel: A single-crystal neutron diffraction study.
Note:Crystal 1
Locality: Synthetic
_database_code_amcsd 0020089
8.5139 8.5139 8.5139 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT    .125   .125   .125      .01117 .01117 .01117 .01117       0       0       0
FeM      .5     .5     .5 .567  .0082  .0082  .0082  .0082 -.00051 -.00051 -.00051
TiM      .5     .5     .5 .433  .0082  .0082  .0082  .0082 -.00051 -.00051 -.00051
O    .25997 .25997 .25997      .01488 .01488 .01488 .01488 -.00252 -.00252 -.00252
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Ulvospinel
Download hom/ulvospinel.pdf
Gatta G D, Bosi F, McIntyre G J, Halenius U
 
American Mineralogist 99 (2014) 255-260
Static positional disorder in ulvospinel: A single-crystal neutron diffraction study.
Note:Crystal 2
Locality: Synthetic
_database_code_amcsd 0020090
8.5139 8.5139 8.5139 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z   occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT    .125   .125   .125       .01120 .01120 .01120 .01120       0       0       0
FeM      .5     .5     .5 .5557  .0078  .0078  .0078  .0078 -.00077 -.00077 -.00077
TiM      .5     .5     .5 .4443  .0078  .0078  .0078  .0078 -.00077 -.00077 -.00077
O    .26006 .26006 .26006       .01500 .01500 .01500 .01500 -.00268 -.00268 -.00268
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Ulvospinel1
 
Gatta G D, Bosi F, McIntyre G J, Halenius U
 
American Mineralogist 99 (2014) 255-260
Static positional disorder in ulvospinel: A single-crystal neutron diffraction study.
Note:Refinement with Ti at .49, .49, .49
Locality: Synthetic
_database_code_amcsd 0020091
8.5139 8.5139 8.5139 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
FeT    .125   .125   .125      .0112  .0112  .0112  .0112       0       0       0
FeM      .5     .5     .5 .567 .0103  .0103  .0103  .0103  .00149  .00149  .00149
TiM     .49    .49    .49 .216 .0089
O    .25997 .25997 .25997      .0149  .0149  .0149  .0149 -.00253 -.00253 -.00253
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Gahnite
Download hom/gahnite.pdf
Halenius U, Bosi F
 
American Mineralogist 99 (2014) 261-266
Color of Mn-bearing gahnite: A first example of electronic transitions in heterovalent
exchange coupled IVMn2+-VIMn3+ pairs in minerals.
Locality: Kittelgruvan, Nordmark, Varmland, Sweden
_database_code_amcsd 0020092
8.1123 8.1123 8.1123 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
ZnT    .125   .125   .125  .52 .00452 .00452 .00452 .00452       0       0       0
MgT    .125   .125   .125  .34 .00452 .00452 .00452 .00452       0       0       0
MnT    .125   .125   .125  .08 .00452 .00452 .00452 .00452       0       0       0
AlT    .125   .125   .125  .06 .00452 .00452 .00452 .00452       0       0       0
AlM      .5     .5     .5  .94 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035
MnM      .5     .5     .5  .03 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035
FeM      .5     .5     .5 .005 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035
MgM      .5     .5     .5  .02 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035
MnM      .5     .5     .5 .005 .00388 .00388 .00388 .00388 -.00035 -.00035 -.00035
O    .26404 .26404 .26404      .00415 .00415 .00415 .00415 -.00030 -.00030 -.00030
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
 
American Mineralogist 99 (2014) 847-851
Crystal chemistry of the ulvospinel-qandilite series.
Note: sample T1
Locality: synthetic
_database_code_amcsd 0020133
8.5271 8.5271 8.5271 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
MgT    .125   .125   .125 .037 .01089 .01089 .01089 .01089       0       0       0
FeT    .125   .125   .125 .963 .01089 .01089 .01089 .01089       0       0       0
MgM      .5     .5     .5 .049 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060
FeM      .5     .5     .5 .483 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060
TiM      .5     .5     .5  .47 .00848 .00848 .00848 .00848 -.00060 -.00060 -.00060
O    .26064 .26064 .26064       .0146  .0146  .0146  .0146 -.00316 -.00316 -.00316
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
 
American Mineralogist 99 (2014) 847-851
Crystal chemistry of the ulvospinel-qandilite series.
Note: sample T2
Locality: synthetic
_database_code_amcsd 0020134
8.5184 8.5184 8.5184 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
MgT    .125   .125   .125 .074 .01118 .01118 .01118 .01118       0       0       0
FeT    .125   .125   .125 .926 .01118 .01118 .01118 .01118       0       0       0
MgM      .5     .5     .5 .108 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077
FeM      .5     .5     .5 .421 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077
TiM      .5     .5     .5  .47 .00859 .00859 .00859 .00859 -.00077 -.00077 -.00077
O    .26099 .26099 .26099       .0143  .0143  .0143  .0143 -.00313 -.00313 -.00313
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
 
American Mineralogist 99 (2014) 847-851
Crystal chemistry of the ulvospinel-qandilite series.
Note: sample T3
Locality: synthetic
_database_code_amcsd 0020135
8.5104 8.5104 8.5104 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
MgT    .125   .125   .125 .167 .01090 .01090 .01090 .01090       0       0       0
FeT    .125   .125   .125 .833 .01090 .01090 .01090 .01090       0       0       0
MgM      .5     .5     .5 .182 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072
FeM      .5     .5     .5 .339 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072
TiM      .5     .5     .5  .48 .00851 .00851 .00851 .00851 -.00072 -.00072 -.00072
O    .26086 .26086 .26086      .01399 .01399 .01399 .01399 -.00285 -.00285 -.00285
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
 
American Mineralogist 99 (2014) 847-851
Crystal chemistry of the ulvospinel-qandilite series.
Note: sample T4
Locality: synthetic
_database_code_amcsd 0020136
8.5021 8.5021 8.5021 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
MgT    .125   .125   .125 .280 .01091 .01091 .01091 .01091       0       0       0
FeT    .125   .125   .125 .720 .01091 .01091 .01091 .01091       0       0       0
MgM      .5     .5     .5 .255 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079
FeM      .5     .5     .5 .254 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079
TiM      .5     .5     .5  .49 .00835 .00835 .00835 .00835 -.00079 -.00079 -.00079
O    .26097 .26097 .26097       .0136  .0136  .0136  .0136 -.00284 -.00284 -.00284
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Ulvospinel
Download hom/ulvospinel.pdf
Bosi F, Halenius U, Skogby H
 
American Mineralogist 99 (2014) 847-851
Crystal chemistry of the ulvospinel-qandilite series.
Note: sample T5
Locality: synthetic
_database_code_amcsd 0020137
8.4946 8.4946 8.4946 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
MgT    .125   .125   .125 .352 .01081 .01081 .01081 .01081       0       0       0
FeT    .125   .125   .125 .648 .01081 .01081 .01081 .01081       0       0       0
MgM      .5     .5     .5 .283 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086
FeM      .5     .5     .5 .229 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086
TiM      .5     .5     .5  .49 .00853 .00853 .00853 .00853 -.00086 -.00086 -.00086
O    .26108 .26108 .26108       .0132  .0132  .0132  .0132 -.00269 -.00269 -.00269
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Chromo-alumino-povondraite
 
Reznitskii L, Clark C M, Hawthorne F C, Grice J D, Skogby H, Halenius U, Bosi F
 
American Mineralogist 99 (2014) 1767-1773
Chromo-alumino-povondraite, NaCr3(Al4Mg2)(Si6O18)(BO3)3(OH)3O, a new mineral species
of the tourmaline supergroup
Locality: Sludyanka, Lake Baikal, Russia
_database_code_amcsd 0020335
16.0277 16.0277 7.30850 90 90 120 R3m
atom       x       y      z    occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
NaX        0       0 .22801    .87  .0203  .0212  .0212  .0186  .0106       0       0
CaX        0       0 .22801    .07  .0203  .0212  .0212  .0186  .0106       0       0
KX         0       0 .22801    .02  .0203  .0212  .0212  .0186  .0106       0       0
CrY   .12380 .061898 .63723 .76333 .00552 .00518 .00495 .00650 .00259 -.00074 -.00037
MgY   .12380 .061898 .63723 .23667 .00552 .00518 .00495 .00650 .00259 -.00074 -.00037
AlZ  .297903 .261913 .60938 .50667 .00450 .00424 .00464 .00442 .00207  .00002  .00026
MgZ  .297903 .261913 .60938 .25667 .00450 .00424 .00464 .00442 .00207  .00002  .00026
CrZ  .297903 .261913 .60938 .19667 .00450 .00424 .00464 .00442 .00207  .00002  .00026
VZ   .297903 .261913 .60938 .03667 .00450 .00424 .00464 .00442 .00207  .00002  .00026
FeZ  .297903 .261913 .60938 .00167 .00450 .00424 .00464 .00442 .00207  .00002  .00026
B     .10993  .21986  .4549         .0072  .0065  .0073  .0083  .0036   .0003   .0005
Si   .190426  .18870      0 .99333 .00570 .00567 .00524 .00609 .00266 -.00042 -.00050
Al   .190426  .18870      0 .00667 .00570 .00567 .00524 .00609 .00266 -.00042 -.00050
O1         0       0  .7661    .73  .0072  .0071  .0071  .0073  .0035       0       0
F1         0       0  .7661    .25  .0072  .0071  .0071  .0073  .0035       0       0
OH1        0       0  .7661    .02  .0072  .0071  .0071  .0073  .0035       0       0
O2    .06037  .12074 .48900         .0068  .0066  .0048  .0083  .0024  .00029   .0006
O3    .25735  .12868 .51027         .0105  .0138  .0128  .0054  .0069   .0007  .00036
H3     .2575   .1287   .395          .016
O4    .09256  .18511 .07144         .0106  .0085  .0174  .0087  .0087  -.0002  -.0004
O5    .18285  .09142 .09074         .0100  .0161  .0079  .0087  .0081   .0011   .0005
O6    .19226  .18294 .78002        .00773  .0104  .0080  .0055  .0052  -.0004  -.0009
O7    .28334  .28296 .07444        .00938  .0084  .0072  .0092  .0015  -.0024  -.0005
O8    .20763  .26830 .43859        .01093  .0055  .0094  .0173  .0033   .0010   .0031
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Gahnite
Download hom/gahnite.pdf
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U
 
American Mineralogist 99 (2014) 2187-2195
Optical absorption spectroscopy study of the causes for color variations in natural
Fe-bearing gahnite: Insights from iron valency and site distribution data
Note: Sample Ni8967d
Locality: Jemaa, Kaduna, Nigeria
_database_code_amcsd 0020408
8.0912 8.0912 8.0912 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
ZnT    .125   .125   .125  .97 .00502 .00502 .00502 .00502       0       0       0
FeT    .125   .125   .125  .03 .00502 .00502 .00502 .00502       0       0       0
AlM      .5     .5     .5 .995 .00426 .00426 .00426 .00426 -.00034 -.00034 -.00034
FeM      .5     .5     .5 .005 .00426 .00426 .00426 .00426 -.00034 -.00034 -.00034
O    .26413 .26413 .26413      .00424 .00424 .00424 .00424 -.00026 -.00026 -.00026
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Gahnite
Download hom/gahnite.pdf
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U
 
American Mineralogist 99 (2014) 2187-2195
Optical absorption spectroscopy study of the causes for color variations in natural
Fe-bearing gahnite: Insights from iron valency and site distribution data
Note: Sample Ni8967e
Locality: Jemaa, Kaduna, Nigeria
_database_code_amcsd 0020409
8.0954 8.0954 8.0954 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
ZnT    .125   .125   .125  .91 .00440 .00440 .00440 .00440       0       0       0
FeT    .125   .125   .125  .09 .00440 .00440 .00440 .00440       0       0       0
AlM      .5     .5     .5  .99 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035
FeM      .5     .5     .5 .005 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035
MgM      .5     .5     .5 .005 .00354 .00354 .00354 .00354 -.00035 -.00035 -.00035
O    .26413 .26413 .26413      .00354 .00354 .00354 .00354 -.00023 -.00023 -.00023
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Gahnite
Download hom/gahnite.pdf
Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U
 
American Mineralogist 99 (2014) 2187-2195
Optical absorption spectroscopy study of the causes for color variations in natural
Fe-bearing gahnite: Insights from iron valency and site distribution data
Note: Sample Sp2781_6a
Locality: Migiandone mine, Val d'Ossola, Italy
_database_code_amcsd 0020410
8.0944 8.0944 8.0944 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
ZnT    .125   .125   .125  .91 .00538 .00538 .00538 .00538       0       0       0
FeT    .125   .125   .125  .09 .00538 .00538 .00538 .00538       0       0       0
AlM      .5     .5     .5  .99 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033
FeM      .5     .5     .5 .005 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033
MgM      .5     .5     .5 .005 .00455 .00455 .00455 .00455 -.00033 -.00033 -.00033
O    .26420 .26420 .26420      .00450 .00450 .00450 .00450 -.00022 -.00022 -.00022
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Gahnite
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Fregola R A, Skogby H, Bosi F, D'Ippolito V, Andreozzi G B, Halenius U
 
American Mineralogist 99 (2014) 2187-2195
Optical absorption spectroscopy study of the causes for color variations in natural
Fe-bearing gahnite: Insights from iron valency and site distribution data
Note: Sample Sp2781_6c
Locality: Migiandone mine, Val d'Ossola, Italy
_database_code_amcsd 0020411
8.1103 8.1103 8.1103 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
ZnT    .125   .125   .125  .70 .00611 .00611 .00611 .00611       0       0       0
FeT    .125   .125   .125  .25 .00611 .00611 .00611 .00611       0       0       0
FeT    .125   .125   .125  .05 .00611 .00611 .00611 .00611       0       0       0
AlM      .5     .5     .5  .96 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033
Fe3+M    .5     .5     .5 .005 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033
MgM      .5     .5     .5 .015 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033
Fe2+M    .5     .5     .5  .02 .00510 .00510 .00510 .00510 -.00033 -.00033 -.00033
O    .26440 .26440 .26440      .00510 .00510 .00510 .00510 -.00025 -.00025 -.00025
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Ettringite
Download hom/ettringite.pdf
Gatta G D, Halenius U, Bosi F, Canadillas-Delgado L, Fernandez-Diaz M T
 
American Mineralogist 104 (2019) 73-78
Minerals in cement chemistry: A single-crystal neutron diffraction study
of ettringite, Ca6Al2(SO4)3(OH)12·27H2O
Locality: NChwaning mine, Kuruman, South Africa
_database_code_amcsd 0020840
11.1710 11.1710 21.3640 90.00 90.00 120.00 P31c
atom      x     y      z occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Al1       0     0 -.0195     .0031  .0031  .0031  .0031  .0016      0      0
Al2       0     0  .2327     .0033  .0035  .0035  .0030  .0017      0      0
Ca1   .0065 .8102  .8565     .0144  .0149  .0143  .0142  .0074  .0011 -.0002
Ca2   .9871 .1818  .1069     .0055  .0068  .0048  .0050  .0030  .0007  .0004
O-H1  .9927 .1306 .92714     .0092  .0098  .0092  .0080  .0043 -.0006  .0005
O-H2  .0093 .8696 .03658     .0089  .0093  .0085  .0083  .0041 -.0004  .0008
O-H3 -.0014 .1332 .78580     .0059  .0065  .0066   .004  .0029  .0001 -.0007
O-H4  .0072 .8694  .1764     .0118  .0125  .0115  .0110  .0057  .0004 -.0008
OW5  -.0111 .3335 .02487     .0121  .0124  .0124  .0118  .0065 -.0003  .0013
OW6   .0103 .6626  .9399     .0158  .0157  .0163  .0153  .0079  .0003  .0009
OW7   .9943 .3397  .1877     .0206  .0218  .0205  .0207  .0116  .0005 -.0010
OW8   .9999 .6532  .7752     .0153  .0160  .0153  .0144  .0077  .0010 -.0020
OW9   .2636 .4072 .60549     .0127  .0125  .0129  .0128  .0065 -.0005  .0003
OW10  .7423 .5948 .36020     .0149  .0159  .0141  .0138  .0069 -.0007  .0002
OW11  .2392 .4028  .1124     .0290  .0291  .0283  .0287  .0137  .0000 -.0001
OW12  .7550 .5951  .8504     .0199  .0200  .0196  .0193  .0094 -.0002 -.0004
H1   -.0685 .5844  .9539     .0296  .0282  .0289   .031  .0139  .0004  .0052
H2    .7093 .5455  .4009     .0334   .037   .033   .027  .0151   .002  -.001
H3    .0731 .4169  .0096     .0231  .0203  .0226   .020  .0058   .003   .007
H4    .0119 .8000  .1988     .0300   .040   .025   .029  .0190  -.002   .006
H5    .0151 .8039  .0144     .0231  .0267  .0215  .0218  .0124 -.0003 -.0009
H6    .0824 .6433  .9442     .0343   .032   .036   .040  .0210  -.001   .000
H7   -.0825 .3596  .0175     .0223  .0226  .0249   .023  .0148   .003   .008
H8    .9866 .2040  .9486     .0322  .0368  .0306   .032  .0190  .0005 -.0029
H10   .7203 .5167  .8752     .0469   .047   .044   .048   .022   .002   .000
H11   .0713 .6450  .7576     .0418  .0417  .0423  .0432  .0223  .0036 -.0039
H12   .9216 .3588  .1971     .0378  .0352  .0391   .043  .0218  .0027 -.0057
H13   .9216 .5717  .7615      .057   .050   .057   .061   .024   .002  -.007
H14  -.0014 .2085  .7650     .0304  .0325  .0306  .0302  .0173 -.0011  .0014
H15   .2956 .4639  .6390     .0344  .0332  .0346  .0320  .0143  .0002 -.0033
H16   .2975 .4625  .5698     .0274  .0268  .0280  .0255  .0124  .0001  .0019
H17   .0816 .4196  .1963     .0455  .0453  .0448  .0443  .0208 -.0001 -.0032
H9    .2965 .3624  .1070     .0374   .042   .035   .038  .0208   .002   .000
H18   .6950 .6296  .8526     .0580  .0590  .0575  .0579  .0296  .0010  .0005
H19   .2851 .4950  .0958     .0424   .045   .038   .041  .0184   .005   .001
H20   .7175 .5153  .3303     .0396  .0383  .0391  .0362  .0155  .0017 -.0022
S1      1/3   2/3  .4756     .0035  .0035  .0035  .0034  .0018      0      0
O13     1/3   2/3  .4058     .0125  .0125  .0125  .0125  .0063      0      0
O15   .1938 .6268 .49952     .0128  .0125  .0130  .0128  .0063  .0005 -.0005
S2      1/3   2/3  .7304     .0037  .0038  .0038  .0035  .0019      0      0
O14     1/3   2/3  .7997     .0217  .0218  .0218  .0214  .0109      0      0
O16   .1919 .6240  .7076     .0186  .0181  .0187  .0178  .0083 -.0001 -.0005
S3      1/3   2/3 -.0101     .0125  .0125  .0125  .0125  .0063      0      0
O17     1/3   2/3  .0596     .0195  .0196  .0196  .0192  .0098      0      0
O18   .1934 .5668 -.0325     .0159  .0153  .0161  .0154  .0071 -.0002 -.0002
OW19  .1957 .5731  .2447  .5  .042
OW20  .2394 .5344  .2299  .5  .066
H21   .2865  .595  .2279  .5  .126
H22   .2579 .4760  .2015  .5  .062
H23   .1879 .5244  .2844  .5  .053
H24    .232 .4926  .2712  .5  .069
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Holtstamite
 
Halenius U, Haussermann U, Harryson H
 
European Journal of Mineralogy 17 (2005) 375-382
Holtstamite, Ca3(Al,Mn3+)2(SiO4)3-x(H4O4)x, a new tetragonal hydrogarnet
from Wessels Mine, South Africa
Locality: Wessels Mine, South Africa
_database_code_amcsd 0007101
12.337 12.337 11.930 90 90 90 *I4_1/acd
.5 .25 .125
atom      x     y     z  occ  Uiso
CaA1  .3658     0   .25      .0137
CaA2      0   .25  .125      .0151
Mn3+B     0     0     0 .503 .0106
AlB       0     0     0 .497 .0106
Si1   .1180     0   .25  .92 .0106
Si2      .5   .25  .125  .11  .019
O1    .2930 .7167 .0979      .0165
O2    .1556 .5500 .0494      .0189
O3    .4442 .3586 .0222      .0186
H      .453  .333  .082        .04
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Aenigmatite
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Grew E S, Halenius U, Pasero M
 
European Journal of Mineralogy 20 (2008) 983-991
The crystal-chemistry of aenigmatite revisited: electron microprobe data,
structure refinement and Mossbauer spectroscopy of aenigmatite from
Vesteroya (Norway)
Locality: Vesteroya, Vestfold District, Norway
_database_code_amcsd 0007269
10.415 10.840 8.931 105.107 96.610 125.398 P-1
atom      x      y      z  occ   Uiso
FeM1      0      0     .5      .00788
FeM2      0     .5      0      .00790
FeM3 .32100 .85316 .17684 .949 .00732
FeM4 .76577 .82055 .15127 .877 .00677
FeM5 .09622 .93948 .05297 .882 .00740
FeM6 .59583 .94325 .06572 .965 .00687
FeT3 .79167 .34360 .24188 .086  .0059
MgM4 .76577 .82055 .15127 .123 .00677
MgM3 .32100 .85316 .17684 .051 .00732
MgM5 .09622 .93948 .05297 .118 .00740
MgM6 .59583 .94325 .06572 .035 .00687
TiM7 .99649 .74316 .25764      .00584
NaM8 .20982 .63099 .39116 .871  .0118
CaM8 .20982 .63099 .39116 .129  .0118
NaM9 .66075 .61166 .37378       .0160
SiT1 .47651 .23427 .33141      .00628
SiT2 .98632 .23643 .34634      .00551
SiT3 .79167 .34360 .24188 .914  .0059
SiT4 .27703 .33817 .22484      .00614
SiT5 .64809 .94508 .44428      .00533
SiT6 .35360 .55930 .04950      .00552
O1    .3546  .0653  .1620       .0091
O2    .8616  .0681  .1803       .0082
O3    .5570  .9564  .2950       .0093
O4    .0150  .9252  .2666       .0087
O5    .2376  .8759  .3950       .0082
O6    .7530  .8832  .3913       .0081
O7    .4933  .1950  .4967       .0097
O8    .9576  .7761  .4848       .0089
O9    .9018  .3253  .3739       .0101
O10   .4034  .3381  .3533       .0111
O11   .6653  .1750  .0726       .0096
O12   .1562  .1684  .0619       .0080
O13   .5248  .7108  .0391       .0086
O14   .0652  .7333  .0748       .0093
O15   .2438  .6102  .1151       .0082
O16   .7524  .6030  .1272       .0080
O17   .3998  .5001  .1866       .0084
O18   .9363  .5149  .2256       .0107
O19   .1651  .3662  .3193       .0101
O20   .6744  .3651  .3395       .0106
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: MgCr5
_database_code_amcsd 0008903
8.3329 8.3329 8.3329 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  Uiso
MgA    .125   .125   .125 .0039
CrB      .5     .5     .5 .0028
O    .26116 .26116 .26116 .0040
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: MgCr9A
_database_code_amcsd 0008904
8.3328 8.3328 8.3328 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  Uiso
MgA    .125   .125   .125 .0034
CrB      .5     .5     .5 .0022
O    .26121 .26121 .26121 .0034
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-20
_database_code_amcsd 0008905
8.3340 8.3340 8.3340 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125 .984 .0049
FeA    .125   .125   .125 .016 .0049
CrB      .5     .5     .5 .996 .0036
FeB      .5     .5     .5 .004 .0036
O    .26119 .26119 .26119      .0050
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-10
_database_code_amcsd 0008906
8.3352 8.3352 8.3352 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  occ  Uiso
MgA    .125   .125   .125 .932 .0044
FeA    .125   .125   .125 .068 .0044
CrB      .5     .5     .5 .998 .0028
FeB      .5     .5     .5 .002 .0028
O    .26119 .26119 .26119      .0039
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-10B
_database_code_amcsd 0008907
8.3379 8.3379 8.3379 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
MgA    .125   .125   .125 .87 .0049
FeA    .125   .125   .125 .13 .0049
CrB      .5     .5     .5     .0030
O    .26142 .26142 .26142     .0043
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-30
_database_code_amcsd 0008908
8.3415 8.3415 8.3415 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
MgA    .125   .125   .125 .80 .0050
FeA    .125   .125   .125 .20 .0050
CrB      .5     .5     .5     .0031
O    .26150 .26150 .26150     .0042
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-50
_database_code_amcsd 0008909
8.3462 8.3462 8.3462 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
MgA    .125   .125   .125 .68 .0057
FeA    .125   .125   .125 .32 .0057
CrB      .5     .5     .5     .0037
O    .26159 .26159 .26159     .0045
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-40
_database_code_amcsd 0008910
8.3490 8.3490 8.3490 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
MgA    .125   .125   .125 .67 .0056
FeA    .125   .125   .125 .33 .0056
CrB      .5     .5     .5     .0036
O    .26157 .26157 .26157     .0047
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Magnesiochromite
Download hom/magnesiochromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-20B
_database_code_amcsd 0008911
8.3465 8.3465 8.3465 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
MgA    .125   .125   .125 .63 .0041
FeA    .125   .125   .125 .37 .0041
CrB      .5     .5     .5     .0023
O    .26164 .26164 .26164     .0036
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Chromite
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Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-45
_database_code_amcsd 0008912
8.3577 8.3577 8.3577 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .60 .0056
MgA    .125   .125   .125 .40 .0056
CrB      .5     .5     .5     .0032
O    .26192 .26192 .26192     .0043
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Chromite
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Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-60
_database_code_amcsd 0008913
8.3620 8.3620 8.3620 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .65 .0056
MgA    .125   .125   .125 .35 .0056
CrB      .5     .5     .5     .0032
O    .26207 .26207 .26207     .0043
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Chromite
Download hom/chromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-55
_database_code_amcsd 0008914
8.3613 8.3613 8.3613 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .67 .0060
MgA    .125   .125   .125 .33 .0060
CrB      .5     .5     .5     .0036
O    .26219 .26219 .26219     .0046
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Chromite
Download hom/chromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-70
_database_code_amcsd 0008915
8.3672 8.3672 8.3672 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .76 .0066
MgA    .125   .125   .125 .24 .0066
CrB      .5     .5     .5     .0036
O    .26224 .26224 .26224     .0047
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Chromite
Download hom/chromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-80
_database_code_amcsd 0008916
8.3710 8.3710 8.3710 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .87 .0069
MgA    .125   .125   .125 .13 .0069
CrB      .5     .5     .5     .0038
O    .26256 .26256 .26256     .0047
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Chromite
Download hom/chromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-90
_database_code_amcsd 0008917
8.3739 8.3739 8.3739 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z occ  Uiso
FeA    .125   .125   .125 .91 .0055
MgA    .125   .125   .125 .09 .0055
CrB      .5     .5     .5     .0029
O    .26271 .26271 .26271     .0040
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Chromite
Download hom/chromite.pdf
Lenaz D, Skogby H, Princivalle F, Halenius U
 
Physics and Chemistry of Minerals 31 (2004) 633-642
Structural changes and valence states in the MgCr2O4-FeCr2O4 solid solution series
Sample: Fe2-
_database_code_amcsd 0008918
8.3765 8.3765 8.3765 90 90 90 *Fd-3m
.125 .125 .125
atom      x      y      z  Uiso
FeA    .125   .125   .125 .0061
CrB      .5     .5     .5 .0034
O    .26265 .26265 .26265 .0043
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Oxyplumboromeite
 
Halenius U, Bosi F
 
Mineralogical Magazine 77 (2013) 2931-2939
Oxyplumboromeite, Pb2Sb2O7, a new mineral species of the pyrochlore supergroup
from Harstigen mine, Varmland, Sweden
Locality: Harstigen mine, Varmland, Sweden
_database_code_amcsd 0019970
10.3783 10.3783 10.3783 90 90 90 *Fd3m
.125 .125 .125
atom      x    y    z  occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
PbA      .5   .5   .5 .460 .0190  .0190  .0190  .0190 -.00324 -.00324 -.00324
CaA      .5   .5   .5 .435 .0190  .0190  .0190  .0190 -.00324 -.00324 -.00324
MnA      .5   .5   .5 .045 .0190  .0190  .0190  .0190 -.00324 -.00324 -.00324
SrA      .5   .5   .5 .005 .0190  .0190  .0190  .0190 -.00324 -.00324 -.00324
NaA      .5   .5   .5 .025 .0190  .0190  .0190  .0190 -.00324 -.00324 -.00324
SbB       0    0    0 .865 .0083  .0083  .0083  .0083 -.00065 -.00065 -.00065
Fe3+B     0    0    0 .135 .0083  .0083  .0083  .0083 -.00065 -.00065 -.00065
O1    .3228 .125 .125      .0096   .011  .0091  .0091       0       0   .0043
O2     .375 .375 .375       .030   .030   .030   .030       0       0       0
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Gahnite
Download hom/gahnite.pdf
D'Ippolito V, Andreozzi G B, Bosi F, Halenius U, Mantovani L, Bersani D, Fregola R A
 
Mineralogical Magazine 77 (2013) 2941-2953
Crystallographic and spectroscopic characterization of a natural Zn-rich spinel
approaching the endmember gahnite (ZnAl2O4) composition
Locality: Jemaa, Kaduna State, Nigeria
_database_code_amcsd 0019968
8.0850 8.0850 8.0850 90 90 90 *Fd3m
.125 .125 .125
atom       x      y      z  occ U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
AlM       .5     .5     .5 .980 .00415 .00415 .00415 -.00035 -.00035 -.00035
Fe2+M     .5     .5     .5 .015 .00415 .00415 .00415 -.00035 -.00035 -.00035
Fe3+M     .5     .5     .5 .005 .00415 .00415 .00415 -.00035 -.00035 -.00035
ZnT     .125   .125   .125  .94 .00487 .00487 .00487       0       0       0
Fe2+T   .125   .125   .125  .03 .00487 .00487 .00487       0       0       0
AlT     .125   .125   .125  .03 .00487 .00487 .00487       0       0       0
O     .26414 .26414 .26414      .00452 .00452 .00452 -.00026 -.00026 -.00026
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Gatedalite
 
Halenius U, Bosi F
 
Mineralogical Magazine 79 (2015) 625-634
Gatedalite, Zr(Mn2+2Mn3+4)SiO12, a new mineral species of the braunite
group from Langban, Sweden
Locality: Langban deposit, Langban, Sweden
_database_code_amcsd 0020385
9.4668 9.4668 18.8701 90 90 90 *I4_1/acd
0 -.25 .125
atom       x      y      z  occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3)  U(2,3)
Zr1        0    .25   .125  .49 .01083 .01221 .01221  .0081 -.00546       0       0
Mn1        0    .25   .125  .40 .01083 .01221 .01221  .0081 -.00546       0       0
Mg1        0    .25   .125  .07 .01083 .01221 .01221  .0081 -.00546       0       0
Ca1        0    .25   .125  .02 .01083 .01221 .01221  .0081 -.00546       0       0
Zn1        0    .25   .125  .01 .01083 .01221 .01221  .0081 -.00546       0       0
Ce1        0    .25   .125  .01 .01083 .01221 .01221  .0081 -.00546       0       0
Mn3+2      0      0      0  .96 .00999 .01020 .01138  .0084 -.00289 -.00112  .00136
Mn2+2      0      0      0  .01 .00999 .01020 .01138  .0084 -.00289 -.00112  .00136
Mg2        0      0      0 .025 .00999 .01020 .01138  .0084 -.00289 -.00112  .00136
Al2        0      0      0 .005 .00999 .01020 .01138  .0084 -.00289 -.00112  .00136
Mn3+3    .25 .21715      0 .445 .00958 .01018 .00998  .0086       0  .00147       0
Fe3      .25 .21715      0  .29 .00958 .01018 .00998  .0086       0  .00147       0
Mn2+3    .25 .21715      0  .17 .00958 .01018 .00998  .0086       0  .00147       0
Mg3      .25 .21715      0 .095 .00958 .01018 .00998  .0086       0  .00147       0
Mn3+4 .23539 .48539   .125 .815 .00984 .01062 .01062  .0083 -.00049  .00047 -.00047
Mn2+4 .23539 .48539   .125  .10 .00984 .01062 .01062  .0083 -.00049  .00047 -.00047
Mg4   .23539 .48539   .125 .085 .00984 .01062 .01062  .0083 -.00049  .00047 -.00047
Si         0    .25   .375       .0079  .0075  .0075  .0088       0       0       0
O1    .14641 .85765 .94603       .0156  .0173  .0136  .0158  -.0024  -.0038   .0001
O2    .13889 .07817 .05840       .0175  .0238  .0170  .0117  -.0055  -.0053   .0008
O3    .08203 .13707 .92473       .0152  .0166  .0147  .0144   .0017  -.0017   .0016
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Graeserite
 
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F
 
Mineralogical Magazine 84 (2020) 766-777
Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy:
occurrence and crystal-chemistry
Note: Sample G
Locality: Monte Arsiccio mine, Apuan Alps, Italy
_database_code_amcsd 0020900
5.0275 14.2668 7.1663 90 105.123 90 C2/m
atom       x      y      z   occ   Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
TiM1       0     .5     .5   .83 .01097  .0088  .0087  .0138   .000 .00018   .000
FeM1       0     .5     .5   .17 .01097  .0088  .0087  .0138   .000 .00018   .000
TiM2     -.5 .61941     .5  .584 .00841 .00804 .00897 .00818   .000 .00201   .000
FeM2     -.5 .61941     .5  .416 .00841 .00804 .00897 .00818   .000 .00201   .000
TiM3 -.37935 .80937 .81408  .587 .00844 .00833 .00952 .00780 .00090 .00267 .00185
FeM3 -.37935 .80937 .81408  .413 .00844 .00833 .00952 .00780 .00090 .00267 .00185
As   -.24326     .5 .91447  .484 .01147  .0185  .0080  .0063   .000 .00049   .000
Sb   -.24326     .5 .91447  .016 .01147  .0185  .0080  .0063   .000 .00049   .000
O1    -.2695 .90220 .66086        .0106  .0113  .0091  .0108  .0001  .0019  .0017
O2    -.2676 .70296 .67771        .0107  .0107  .0116  .0095  .0008  .0023 -.0006
O3       -.5 .71360      0        .0086  .0084  .0105  .0072   .000  .0025   .000
O4       -.5 .90412      0        .0144  .0168  .0086  .0168   .000  .0028   .000
O5    -.2771     .5  .6473        .0111  .0117  .0113  .0117   .000  .0058   .000
Ba1      -.5     .5      0  .232  .0099
Pb2   -.4583     .5  .9395 .0444  .0220
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Graeserite
 
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F
 
Mineralogical Magazine 84 (2020) 766-777
Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy:
occurrence and crystal-chemistry
Note: Sample F
Locality: Monte Arsiccio mine, Apuan Alps, Italy
_database_code_amcsd 0020901
5.0225 14.3114 7.1743 90 104.878 90 C2/m
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
TiM1      0     .5     .5      .0102  .0096  .0073  .0128   .000  .0012   .000
TiM2    -.5 .61918     .5  .71 .0086  .0064  .0083  .0110   .000  .0017   .000
FeM2    -.5 .61918     .5  .29 .0086  .0064  .0083  .0110   .000  .0017   .000
TiM3 -.3810 .80959 .81403  .91 .0087  .0074  .0090  .0095  .0015  .0019  .0027
FeM3 -.3810 .80959 .81403  .09 .0087  .0074  .0090  .0095  .0015  .0019  .0027
As    -.253     .5   .914 .345  .012   .022  .0071   .006   .000   .003   .000
Sb    -.306     .5   .930 .155  .012   .022  .0071   .006   .000   .003   .000
O1   -.2712  .9021  .6618      .0157   .018   .012   .017  -.001   .004   .002
O2   -.2674  .7034  .6785      .0141   .010   .016   .016   .002   .002   .001
O3      -.5  .7122      0      .0120   .017   .008   .011   .000   .003   .000
O4      -.5  .9017      0      .0161   .017   .008   .024   .000   .007   .000
O5   -.2801     .5  .6486      .0172   .018   .018   .017   .000   .008   .000
Ba    -.493     .5 -.0123 .116 .0096
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Derbylite
Download hom/derbylite.pdf
Biagioni C, Bonaccorsi E, Perchiazzi N, Halenius U, Zaccarini F
 
Mineralogical Magazine 84 (2020) 766-777
Derbylite and graeserite from the Monte Arsiccio mine, Apuan Alps, Tuscany, Italy:
occurrence and crystal-chemistry
Locality: Monte Arsiccio mine, Apuan Alps, Italy
_database_code_amcsd 0020902
7.1690 14.3515 4.9867 90 104.820 90 P2_1/m
atom      x       y      z   occ   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
TiM1 .49648     .25 .74815   .32 .00760  .0082  .0075  .0073    .000  .0024    .000
FeM1 .49648     .25 .74815   .68 .00760  .0082  .0075  .0073    .000  .0024    .000
FeM2 .50351  .13033 .24692       .00774  .0076  .0085  .0073 -.00002 .00212 -.00041
FeM3 .81023  .05935 .86972  .297 .00704  .0071  .0075  .0069  .00140 .00259  .00049
TiM3 .81023  .05935 .86972  .703 .00704  .0071  .0075  .0069  .00140 .00259  .00049
FeM4 .81636 -.06277 .37392  .327 .00719  .0074  .0081  .0065 -.00154 .00249 -.00058
TiM4 .81636 -.06277 .37392  .673 .00719  .0074  .0081  .0065 -.00154 .00249 -.00058
SbA  .07554     .25 .04451 .7539 .01080 .00699 .00761  .0169    .000 .00137    .000
SbB   .9223     .25  .4570 .2461 .01080 .00699 .00761  .0169    .000 .00137    .000
O1    .3468     .25  .0296        .0088  .0072  .0104  .0096    .000  .0037    .000
O2    .6800 -.04488 -.0090        .0069  .0071  .0068  .0068  -.0011  .0018   .0007
O3    .6628  .15142 -.0297        .0089  .0112  .0075  .0082   .0018  .0029  -.0005
O4    .0014  .15077  .7598        .0092  .0089  .0073  .0123  -.0005  .0043  -.0013
O5    .0004  .03653  .2507        .0059  .0056  .0081  .0041  -.0002  .0011   .0004
O6    .6821  .04397  .4884        .0072  .0071  .0080  .0065   .0019  .0016  -.0003
O7    .3342  .15141  .5183        .0088  .0090  .0081  .0091  -.0018  .0022   .0001
OH8   .6437     .25  .4576        .0085  .0064  .0099  .0100    .000  .0034    .000
Ba    .0005     .25  .2475 .0446  .0114
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Scordariite
 
Biagioni C, Bindi L, Mauro D, Halenius, U
 
Minerals 9 (2019) 702
Crystal chemistry of sulfates from the Apuan Alps (Tuscany, Italy).
V. Scordariite, K8(Fe3+0.67[]0.33)[Fe3+3O(SO4)6(H2O)3]2(H2O)11:
A new metavoltine-related mineral
Locality: Monte Arsiccio mine, Apuan Alps, Italy
_database_code_amcsd 0020908
9.7583 9.7583 53.687 90 90 120 R-3
atom      x      y      z   occ  Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1        0      0     .5       .0431  .0383  .0383   .053  .0192   .000   .000
K2        0      0 .67094       .0343  .0364  .0364  .0300  .0182   .000   .000
K3        0      0 .25116       .0396  .0381  .0381  .0427  .0191   .000   .000
K4    .2552  .0063 .14591 .4167 .0465   .074   .035   .032   .029  -.006 -.0014
Na4       0      0  .1749   .25 .0465   .074   .035   .032   .029  -.006 -.0014
Fe1  .16140 .45181 .07854       .0164  .0128  .0128  .0229  .0060  .0027  .0002
Fe2       0      0      0  .660 .0190  .0179  .0179  .0214  .0089   .000   .000
S1   .02166  .6090 .11696       .0204  .0159  .0282  .0196  .0130  .0023 -.0015
S2   .02118 .60291 .04015       .0189  .0163  .0204  .0212  .0102 -.0033 -.0015
O1    .2342  .3909 .10990       .0336   .026   .037   .038   .016   .011   .021
O2    .0132  .4877 .09922       .0252   .016   .020   .035  .0059  .0044 -.0046
O3    .0473  .5717 .14198       .0448   .047   .066   .026   .032  -.005   .003
O4    .3893  .2635 .11451       .0331   .044   .023   .039   .022   .002   .007
O5    .2636  .3570 .05845       .0270   .021   .017   .042  .0085   .012 -.0004
O6    .0767  .4898 .04637       .0282   .036   .026   .028   .020  -.012 -.0088
O7    .4714  .3235 .04257       .0386   .030   .034   .063   .025   .010   .005
O8    .0768  .6665 .01534       .0495   .070   .066   .030   .047   .013   .012
O9        0      0 .58722       .0154   .014   .014   .018  .0071   .000   .000
Wat1   .274  .0594  .1544    .5 .0465   .074   .035   .032   .029  -.006 -.0014
OW2   .2495  .0313 .07737       .0388   .049   .028   .050   .027  -.017  -.014
OW3   .1826  .0096 .02341       .0290   .020   .023   .041   .008   .000   .013
Wat4      0      0  .1172        .142   .074   .074    .28   .037   .000   .000
H21    .261   .074  .0614         .06
H22    .246   .077  .0920         .05
H31    .160   .037  .0387         .10
H32    .171  -.086   .028         .08
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Total number of retrieved datasets: 92
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