American Mineralogist Crystal Structure Database

8 matching records for this search.

Grischunite
Download hom/grischunite.pdf
Bianchi R, Pilati T, Mannucci G
Download am/vol72/AM72_1225.pdf
American Mineralogist 72 (1987) 1225-1229
Crystal structure of grischunite
Locality: the old manganese mine, Falotta, Graubunden, Switzerland
_database_code_amcsd 0001131
12.855 13.487 12.047 90 90 90 Pcab
atom       x      y      z  occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
As1   .38647 .30184 .22290       .48 .00058 .00091 .00071 -.00011 -.00004 -.00025
As2   .10259 .44276 .24941       .50 .00095 .00061 .00073  .00031 -.00029 -.00004
As3   .27068 .12342 .46957       .60 .00095 .00057 .00132 -.00008 -.00071 -.00005
Mn1   .14943 .20588 .22049       .72 .00080 .00089 .00167  .00002  .00005  .00002
Mn2   .33363 .04294 .21900   .5  .93 .00129 .00127 .00171  .00002 -.00002 -.00002
Fe2   .33363 .04294 .21900   .5  .93 .00129 .00127 .00171  .00002 -.00002 -.00002
Mn3   .02378 .26978 .45401       .99 .00187 .00141 .00118 -.00015 -.00001 -.00003
Ca     .2626  .3725  .4908       .62 .00089 .00121 .00065 -.00009 -.00010  .00006
Na         0      0      0 .730 1.89 .00014 .00033 .00040  .00007 -.00012  .00052
Ca         0      0      0 .121 1.89 .00014 .00033 .00040  .00007 -.00012  .00052
O1     .4999  .2697  .2827       .73 .00002 .00020 .00011 -.00003 -.00009  .00005
O2     .4065  .3429  .0935       .97 .00017 .00020 .00007  .00006  .00006 -.00001
O3     .3140  .1989  .2119      1.23 .00010 .00013 .00036 -.00015 -.00006 -.00003
O4     .3297  .3864  .3055       .89 .00010 .00019 .00010  .00002  .00008 -.00011
O5     .1704  .5489  .2539      1.29 .00030 .00006 .00025 -.00007  .00004  .00009
O6     .1608  .3581  .1684       .70 .00015 .00007 .00011  .00006  .00002 -.00006
O7     .0929  .4040  .3807       .76 .00020 .00007 .00007 -.00004  .00008  .00001
O8    -.0114  .4684  .1873       1.4 .00015 .00030 .00019  .00020 -.00011  .00002
O9     .1908  .2105  .4139       .90 .00014 .00008 .00021  .00011  .00002 -.00002
O10    .3632  .1906  .5373       1.3 .00015 .00022 .00019 -.00026 -.00001 -.00011
O11    .2020  .0433  .5480       1.4 .00022 .00005 .00039 -.00012 -.00025  .00020
O12    .3414  .0493  .3857       2.2 .00040 .00030 .00030  .00048 -.00039 -.00042
O13   -.0257  .1177  .4843      1.09 .00022 .00009 .00020  .00001  .00010  .00008
H1      .031   .090   .555
H2     -.008   .078   .424
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Thortveitite
Download hom/thortveitite.pdf
Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G
Download am/vol73/AM73_601.pdf
American Mineralogist 73 (1988) 601-607
A re-examination of thortveitite
Sample 1 from Iveland
_database_code_amcsd 0001160
6.650 8.616 4.686 90 102.20 90 C2/m
atom      x      y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sc        0 .30503      .5 .56  .0074  .0082  .0082      0  .0003      0
Y         0 .30503      .5 .44  .0074  .0082  .0082      0  .0003      0
Si   .22108      0 -.08762 .98  .0079  .0086  .0056      0 -.0007      0
Al   .22108      0 -.08762 .02  .0079  .0086  .0056      0 -.0007      0
O1        0      0       0      .0075  .0777  .0426      0  .0083      0
O2   .38654      0  .22171      .0095  .0106  .0062      0 -.0016      0
O3   .23655 .15499 -.28174      .0262  .0086  .0095  .0023  .0022  .0021
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Thortveitite
Download hom/thortveitite.pdf
Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G
Download am/vol73/AM73_601.pdf
American Mineralogist 73 (1988) 601-607
A re-examination of thortveitite
Sample 2 from Setesdalen
_database_code_amcsd 0001161
6.587 8.547 4.695 90 102.65 90 C2/m
atom      x      y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sc        0 .30670      .5 .69  .0087  .0088  .0109      0  .0007      0
Y         0 .30670      .5 .31  .0087  .0088  .0109      0  .0007      0
Si   .22179      0 -.08941 .98  .0094  .0101  .0082      0  .0001      0
Al   .22179      0 -.08941 .02  .0094  .0101  .0082      0  .0001      0
O1        0      0       0      .0116  .0706  .0416      0  .0117      0
O2   .38887      0  .22133      .0114  .0113  .0086      0  .0000      0
O3   .23544 .15622 -.28405      .0231  .0103  .0127  .0028  .0034  .0021
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Thortveitite
Download hom/thortveitite.pdf
Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G
Download am/vol73/AM73_601.pdf
American Mineralogist 73 (1988) 601-607
A re-examination of thortveitite
Sample 3 from Flat, Evje
_database_code_amcsd 0001162
6.582 8.555 4.693 90 102.59 90 C2/m
atom      x      y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sc        0 .30666      .5 .80  .0075  .0074  .0084      0  .0006      0
Y         0 .30666      .5 .20  .0075  .0074  .0084      0  .0006      0
Si   .22221      0 -.08977 .98  .0087  .0085  .0063      0 -.0002      0
Al   .22211      0 -.08977 .02  .0087  .0085  .0063      0 -.0002      0
O1        0      0       0      .0141  .0557  .0328      0  .0086      0
O2   .38959      0  .22099      .0099  .0097  .0070      0 -.0012      0
O3   .23522 .15615 -.28407      .0208  .0091  .0104  .0022  .0046  .0022
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Thortveitite
Download hom/thortveitite.pdf
Bianchi R, Pilati T, Diella V, Gamaccioli C M, Mannucci G
Download am/vol73/AM73_601.pdf
American Mineralogist 73 (1988) 601-607
A re-examination of thortveitite
Sample 4 from Malagasy Republic
_database_code_amcsd 0001163
6.527 8.507 4.691 90 102.78 90 C2/m
atom      x      y       z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Sc        0 .30881      .5 .92  .0051  .0054  .0068      0  .0005      0
Y         0 .30881      .5 .08  .0051  .0054  .0068      0  .0005      0
Si   .22319      0 -.09105 .98  .0051  .0063  .0048      0  .0003      0
Al   .22319      0 -.09105 .02  .0051  .0063  .0048      0  .0003      0
O1        0      0       0      .0074  .0369  .0224      0  .0074      0
O2   .39182      0  .22124      .0075  .0074  .0055      0 -.0009      0
O3   .23532 .15709 -.28576      .0112  .0074  .0084  .0022  .0024  .0024
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Geigerite
Download hom/geigerite.pdf
Graeser S, Schwander H, Bianchi R, Pilati T, Gramaccioli C M
Download am/vol74/AM74_676.pdf
American Mineralogist 74 (1989) 676-684
Geigerite, the Mn analogue of chudobaite: Its description and crystal structure
_database_code_amcsd 0001248
7.944 10.691 6.770 80.97 84.20 81.85 P-1
atom       x      y       z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
As1   .36967 .36543  .40344      0.0085 0.0098 0.0076 -.0015 -.0004 -.0011
As2  -.03902 .33350 -.07716      0.0072 0.0061 0.0073 -.0008 -.0007 -.0008
Mn1        0      0       0      0.0150 0.0093 0.0176 -.0006 -.0021 -.0011
Mn2   .08271 .59557  .59920      0.0106 0.0102 0.0094 -.0011 -.0007 -.0018
Mn3   .36170 .43412 -.10853      0.0095 0.0117 0.0090 -.0018 -.0010 -.0014
O1     .1860  .3051   .3571       0.009  0.017  0.016  -.003  -.003  -.002
O2     .5037  .2372   .4864       0.013  0.012  0.019   .003  -.006   .001
O3     .4383  .4425   .1821       0.013  0.016  0.008  -.006   .000   .002
O4     .3152  .4618   .5776       0.012  0.013  0.009  -.001  -.002  -.003
O5    -.1173  .1969  -.0900       0.012  0.007  0.021  -.004  -.003  -.001
O6    -.0480  .4268  -.3016       0.015  0.010  0.007  -.004  -.004   .001
O7     .1677  .3102  -.0190       0.008  0.012  0.013  -.002  -.004   .001
O8    -.1525  .4094   .1035       0.011  0.012  0.011   .002   .001  -.003
O9     .1579  .7851   .5152       0.015  0.020  0.020  -.004  -.002   .001
O10    .5324  .2478  -.1198       0.014  0.019  0.021   .001  -.002  -.005
O11    .0863  .0436   .2751       0.032  0.026  0.026  -.008  -.004  -.009
O12    .2321  .0620  -.1616       0.024  0.020  0.061  -.006   .017  -.008
O13    .5542 -.0647  -.2428       0.032  0.041  0.067   .004  -.012  -.033
H1      .179   .310    .211 0.09
H91     .270   .778    .543 0.07
H92     .125   .805    .375 0.10
H101    .527   .227   -.234 0.10
H102    .636   .230   -.111 0.05
H111    .032   .074    .371 0.05
H112    .186   .056    .274 0.05
H121    .333   .033   -.191 0.11
H122    .241   .137   -.146 0.05
H131    .528  -.104   -.320 0.07
H132    .554  -.138   -.127 0.33
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LiGaSi2O6
 
Bianchi R, Forni A, Camara F, Oberti R, Ohashi H
 
Physics and Chemistry of Minerals 34 (2007) 519-527
Experimental multipole-refined and theoretical charge density study of
LiGaSi2O6 clinopyroxene at ambient conditions
_database_code_amcsd 0009097
9.563 8.571 5.269 90 110.273 90 C2/c
atom      x       y      z U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Li        0  .26590    .25 .02073 .02381 .01633       0 .00741       0
Ga        0  .90154    .25 .00521 .00576 .00458       0 .00151       0
Si   .29664  .09101 .26083 .00445 .00591 .00412 -.00084 .00143 -.00039
O1   .11357  .08388 .14400 .00451 .00762 .00645 -.00049 .00152  .00005
O2   .36573  .26183 .32382 .01068 .00674 .01304 -.00360 .00564 -.00198
O3   .35701 -.00040 .04929 .00705 .01711 .00708  .00000 .00240 -.00628
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KClO4
 
Marabello D, Bianchi R, Gervasio G, Cargnoni F
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7673&volume=60&spage=494
Acta Crystallographica A60 (2004) 494-501
An experimental (120K) and theoretical electron-density study of KMnO4 and KClO4
Locality: synthetic
Note: potassium perchlorate
T = 120 K
_database_code_amcsd 0009335
8.7684 5.6237 7.2039 90 90 90 Pnma
atom      x     y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K    .31965   .25 .66139 .01024 .01461 .01239      0 .00033      0
Cl   .43049   .25 .18838 .00852 .00966 .00890      0 .00012      0
O1    .3060   .25  .0571  .0127  .0241  .0207      0 -.0082      0
O2    .5746   .25  .0939  .0152  .0180  .0125      0 -.0057      0
O3   .41911 .0406  .3056  .0159  .0112  .0144  .0001  .0012 -.0036
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Total number of retrieved datasets: 8
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