American Mineralogist Crystal Structure Database

25 matching records for this search.

Jadeite
Download hom/jadeite.pdf
Prewitt C T, Burnham C W
Download am/vol51/AM51_956.pdf
American Mineralogist 51 (1966) 956-975
The crystal structure of jadeite, NaAlSi2O6
_database_code_amcsd 0000147
9.418 8.562 5.219 90 107.58 90 C2/c
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Na       0 .3009   1/4  .0035  .0026  .0074      0 -.0002      0
Al       0 .0940   3/4  .0013  .0015  .0035      0  .0005      0
Si   .2906 .0934 .2277  .0011  .0017  .0036  .0000  .0006 -.0001
O1   .1090 .0763 .1275  .0004  .0020  .0032 -.0004  .0000 -.0007
O2   .3608 .2630 .2929  .0010  .0020  .0047 -.0004  .0000  .0002
O3   .3533 .0070 .0058  .0013  .0022  .0041 -.0003  .0009  .0000
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Ferrosilite
Download hom/ferrosilite.pdf
Burnham C W, Ohashi Y, Hafner S S, Virgo D
Download am/vol56/AM56_850.pdf
American Mineralogist 56 (1971) 850-876
Cation distribution and atomic thermal vibrations in an iron-rich orthopyroxene
_database_code_amcsd 0000247
18.405 9.0338 5.2390 90 90 90 Pbca
atom      x      y       z occ B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
SiA  .27194 .33944  .04905     .00022 .00158 .00366 -.00008  .00007 -.00012
SiB  .47343 .33490  .79113     .00026 .00159 .00364  .00008       0  .00014
Fe1  .37566 .65424  .87451 .75 .00043 .00192 .00506 -.00001 -.00010 -.00012
Mg1  .37566 .65424  .87451 .25 .00043 .00192 .00506 -.00001 -.00010 -.00012
Fe2  .37795 .48456  .36682 .96 .00060 .00288 .00646 -.00012 -.00046  .00013
Ca2  .37795 .48456  .36682 .04 .00060 .00288 .00646 -.00012 -.00046  .00013
O1a  .18427 .33889  .03899     .00022 .00194 .00567       0  .00010 -.00025
O2a  .31130 .49661  .05755     .00047 .00157 .00513 -.00016 -.00010 -.00015
O3a  .30229 .23575 -.18414     .00032 .00301 .00455 -.00004  .00004 -.00106
O1b  .56154 .33620  .78991     .00024 .00227 .00662       0 -.00001  .00023
O2b  .43335 .48202  .69459     .00053 .00203 .00612  .00025  .00041  .00051
O3b  .44735 .20274  .58737     .00037 .00259 .00569 -.00014  .00017 -.00113
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Fluorophlogopite
 
Hazen R M, Burnham C W
Download am/vol58/AM58_889.pdf
American Mineralogist 58 (1973) 889-900
The crystal structures of one-layer phlogopite and annite
_database_code_amcsd 0000385
5.3078 9.1901 10.1547 90 100.08 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al   .5752 .1668 .2254 .262  .0041  .0011  .0022 -.0001  .0004 -.0001
Si   .5752 .1668 .2254 .738  .0041  .0011  .0022 -.0001  .0004 -.0001
Mg1      0    .5    .5       .0037  .0009  .0028      0  .0008      0
Mg2      0 .8315    .5       .0037  .0009  .0029      0  .0007      0
K        0     0     0 .770  .0205  .0066  .0071      0  .0013      0
Na       0     0     0 .160  .0205  .0066  .0071      0  .0013      0
Ba       0     0     0 .050  .0205  .0066  .0071      0  .0013      0
O1   .8248 .2307 .1677       .0104  .0038  .0038 -.0019  .0013 -.0002
O2   .5180     0 .1675       .0149  .0026  .0028      0 -.0001      0
O3   .6297 .1664 .3902       .0047  .0011  .0026  .0000  .0008 -.0002
OH   .1330     0 .4008 .350  .0061  .0017  .0029      0  .0008      0
F    .1330     0 .4008 .650  .0061  .0017  .0029      0  .0008      0
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Annite
Download hom/annite.pdf
Hazen R M, Burnham C W
Download am/vol58/AM58_889.pdf
American Mineralogist 58 (1973) 889-900
The crystal structures of one-layer phlogopite and annite
_database_code_amcsd 0000386
5.3860 9.3241 10.2683 90 100.63 90 C2/m
atom     x     y     z  occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Al   .5703 .1665 .2246 .298  .0075  .0024  .0036 -.0001  .0016 -.0001
Si   .5703 .1665 .2246 .702  .0075  .0024  .0036 -.0001  .0016 -.0001
Fe1      0    .5    .5  .81  .0070  .0018  .0040      0  .0022      0
Ti1      0    .5    .5  .07  .0070  .0018  .0040      0  .0022      0
Mg1      0    .5    .5  .04  .0070  .0018  .0040      0  .0022      0
Mn1      0    .5    .5  .01  .0070  .0018  .0040      0  .0022      0
Al1      0    .5    .5  .03  .0070  .0018  .0040      0  .0022      0
Fe2      0 .8332    .5  .81  .0061  .0028  .0039      0  .0014      0
Ti2      0 .8332    .5  .07  .0061  .0028  .0039      0  .0014      0
Mg2      0 .8332    .5  .04  .0061  .0028  .0039      0  .0014      0
Mn2      0 .8332    .5  .01  .0061  .0028  .0039      0  .0014      0
Al2      0 .8332    .5  .03  .0061  .0028  .0039      0  .0014      0
K        0     0     0  .88  .0277  .0100  .0116      0  .0014      0
Na       0     0     0  .07  .0277  .0100  .0166      0  .0014      0
Ca       0     0     0  .03  .0277  .0100  .0166      0  .0014      0
O1   .8031 .2457 .1670       .0140  .0070  .0050 -.0028  .0025 -.0001
O2   .5427     0 .1684       .0213  .0040  .0055      0  .0022      0
O3   .6291 .1674 .3894       .0109  .0035  .0040 -.0004  .0017 -.0001
O4   .1239     0 .3931 .175  .0138  .0037  .0040      0  .0017      0
OH   .1239     0 .3931 .690  .0138  .0037  .0040      0  .0017      0
F    .1239     0 .3931 .110  .0138  .0037  .0040      0  .0017      0
Cl   .1239     0 .3931 .025  .0138  .0037  .0040      0  .0017      0
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Burnham C W
Download am/vol59/AM59_1166.pdf
American Mineralogist 59 (1974) 1166-1176
The crystal structures of gillespite I and II: A structure determination at
high pressure
P = 1 atm
_database_code_amcsd 0000429
7.5164 7.5164 16.0768 90 90 90 P4/ncc
atom     x     y     z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Ba       0     0     0 .00435 .00435 .00062      0      0      0
Fe       0    .5 .0920 .00199 .00199 .00126      0      0      0
Si   .2691 .1854 .1548 .00198 .00180 .00085 -.0000  .0002 -.0002
O1   .2242 .2242   .25  .0116  .0116 .00169 -.0037  .0020 -.0020
O2   .4723 .2475 .1377  .0026  .0093 .00141 -.0006 -.0002  .0011
O3   .1415 .2754 .0900  .0056  .0019 .00306  .0020 -.0021 -.0007
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Burnham C W
Download am/vol59/AM59_1166.pdf
American Mineralogist 59 (1974) 1166-1176
The crystal structures of gillespite I and II: A structure determination at
high pressure
P = 26 kbar, known as gillespite II
_database_code_amcsd 0000430
7.349 7.515 7.894 90 90 90 P2_12_12
atom    x    y    z Biso
Ba      0    0 .000  3.0
Fe      0   .5 .185  1.6
SiA  .680 .215 .330  1.5
SiB  .270 .190 .290  1.4
O1   .255 .265  .48  5.0
O2A  .480 .215 .245  2.9
O2B  .245 .978  .28 13.3
O3A  .230 .635  .21 12.1
O3B  .145 .280 .155  1.9
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Hedenbergite
Download hom/hedenbergite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs65Wo35
_database_code_amcsd 0000457
9.812 9.049 5.233 90 105.3 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Si   .2901 .0910 .23700      .41  .0014  .0012  .0038 -.0002  .0011 -.0005
Fe       0 .9064    .25      .44  .0017  .0010  .0038      0  .0008      0
Fe1      0 .2908    .25  .3 1.31  .0025  .0074  .0050      0  .0001      0
Ca1      0 .2908    .25  .7 1.31  .0025  .0074  .0050      0  .0001      0
O1   .1207 .0895 .15260      .63  .0021  .0018  .0056  .0003  .0011  .0002
O2   .3658 .2448 .33170     1.10  .0039  .0023  .0134 -.0013  .0039 -.0022
O3   .3505 .0222 -.0055      .70  .0018  .0030  .0049      0  .0008 -.0014
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Hedenbergite
Download hom/hedenbergite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs75Wo25
_database_code_amcsd 0000458
9.781 9.072 5.246 90 106.6 90 C2/c
atom     x     y      z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Fe1      0 .9047    .25      .80  .0018  .0019  .0103 -.0001  .0019      0
Fe2      0 .2747    .25  .5 1.85  .0019  .0024  .0091      0  .0012      0
Ca       0 .2747    .25  .5 1.85  .0026  .0100  .0105      0 -.0007      0
Si   .2936 .0898 .24340      .75  .0026  .0100  .0105      0 -.0007      0
O1   .1207 .0893 .15170      .82  .0020  .0023  .0113  .0001  .0024 -.0025
O2   .3706 .2426 .34960     1.75  .0036  .0024  .0355 -.0006  .0070 -.0012
O3   .3520 .0255 -.0043     1.26  .0021  .0058  .0111  .0007  .0013 -.0029
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs80Wo20
_database_code_amcsd 0000459
9.760 9.057 5.234 90 106.3 90 C2/c
atom     x     y     z occ Biso B(1,1) B(2,2) B(3,3)  B(1,2)  B(1,3)  B(2,3)
Fe1      0 .9050   .25      .64 .00100 .00154 .01059       0  .00111       0
Fe2      0 .2751   .25  .6 1.78 .00326 .01051 .01000       0  .00388       0
Ca       0 .2751   .25  .4 1.78 .00326 .01051 .01000       0  .00388       0
Si   .2937 .0891 .2440      .65 .00065 .00166 .01088  .00021  .00049 -.00090
O1   .1214 .0893 .1535      .78 .00056 .00237 .01167 -.00035  .00172 -.00023
O2   .3712 .2417 .3480     1.53 .00180 .00251 .02750  .00086 -.00033 -.00482
O3   .3517 .0261 -.002     1.14 .00123 .00561 .01095 -.00126  .00084 -.00317
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Clinoferrosilite
Download hom/clinoferrosilite.pdf
Ohashi Y, Burnham C W, Finger L W
Download am/vol60/AM60_423.pdf
American Mineralogist 60 (1975) 423-434
The effect of Ca-Fe substitution on the clinopyroxene crystal structure
Fs85Wo15
_database_code_amcsd 0000460
9.779 9.088 5.258 90 107.39 90 P2_1/c
atom     x     y     z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
SiA  .0461 .3387 .2569      .0012  .0028  .0083  .0003  .0009 -.0008
SiB  .5455 .8373 .2436      .0021  .0014  .0078 -.0007  .0020 -.0007
Fe1  .2512 .6543 .2454      .0018  .0022  .0067  .0002  .0012  .0002
Fe2  .2534 .0182 .2443  .7  .0020  .0082  .0079 -.0001 -.0001  .0007
Ca2  .2534 .0182 .2443  .3  .0020  .0082  .0079 -.0001 -.0001  .0007
O1a  .8729 .3407 .1601      .0013  .0021  .0048  .0000 -.0008  .0002
O2a  .1182 .4948 .3423      .0055  .0041  .0232  .0001  .0076 -.0005
O3a  .1002 .2299 .5172      .0006  .0106  .0193  .0012  .0001  .0105
O1b  .3719 .8360 .1499      .0023  .0035  .0103  .0000  .0026 -.0010
O2b  .6280 .9873 .3656      .0017  .0017  .0192 -.0019  .0027 -.0035
O3b  .6038 .7192 .4983      .0026  .0056  .0098 -.0007  .0041  .0015
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Gillespite
Download hom/gillespite.pdf
Hazen R M, Burnham C W
Download am/vol60/AM60_937.pdf
American Mineralogist 60 (1975) 937-938
The Crystal Structure of Gillespite II at 26 Kilobars: Correction and Addendum
_database_code_amcsd 0000472
7.349 7.515 7.894 90 90 90 P2_12_12
atom    x    y     z Biso
Ba      0    0 -.017 1.64
Fe      0 .500  .159  1.6
SiA  .689 .224  .322  1.0
SiB  .261 .188  .297  1.4
O1   .208 .267  .479   .6
O2A  .474 .221  .255  1.4
O2B  .236 .978  .285  4.2
O3A  .232 .625  .207   .4
O3B  .143 .282  .148   .4
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Geocronite
Download hom/geocronite.pdf
Birnie R W, Burnham C W
Download am/vol61/AM61_963.pdf
American Mineralogist 61 (1976) 963-970
The crystal structure and extent of solid solution of geocronite
_database_code_amcsd 0000530
8.963 31.93 8.500 90 118.02 90 P2_1/m
atom    x     y    z Biso
Pb1  .445 .0566 .350  1.3
Pb2  .441 .0486 .844  1.4
Pb3  .903 .0438 .322  1.3
Sb4  .922 .0465 .836   .8
Pb5  .263 .1414 .001  1.5
As6  .271 .1505 .511   .3
Pb7  .788 .1487 .018  1.6
Pb8  .790 .1532 .516  1.2
Pb9  .120   .25 .175  2.2
Pb10 .121   .25 .691  1.5
Sb11 .613 .2214 .180   .5
Pb12 .547   .25 .638  3.0
S1   .287  .002 .000  1.5
S2   .307  .002 .547  3.0
S3   .050  .085 .113   .2
S4   .063  .085 .686  1.9
S5   .656  .100 .196   .0
S6   .654  .090 .704   .3
S7   .409  .178 .370  1.2
S8   .405  .180 .784   .7
S9   .025  .183 .387  -.4
S10  .986  .202 .882  2.9
S11  .370  .261 .051 -1.5
S12  .749   .25 .021  1.7
S13  .746   .25 .455  -.2
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Jimthompsonite
Download hom/jimthompsonite.pdf
Veblen D R, Burnham C W
Download am/vol63/AM63_1053.pdf
American Mineralogist 63 (1978) 1053-1073
New biopyriboles from Chester, Vermont: II. The crystal chemistry of
jimthompsonite, clinojimthompsonite, and chesterite, and the amphibole-mica
reaction
_database_code_amcsd 0000687
18.626 27.230 5.297 90 90 90 Pbca
atom      x      y      z  occ Biso
Mg1  .12565 .27883 .89663 .940  .43
Fe1  .12565 .27883 .89663 .060  .43
Mg2  .12535 .33533 .39566 .844  .58
Fe2  .12535 .33533 .39566 .156  .58
Mg3  .12506 .39257 .89577 .922  .42
Fe3  .12506 .39257 .89577 .078  .42
Mg4  .12485 .45165 .39642 .989  .35
Fe4  .12485 .45165 .39642 .011  .35
Fe5  .12369 .50609 .89507 .803  .55
Mg5  .12369 .50690 .89507 .197  .55
Si1a .27111 .27787 .55967       .30
Si2a .26964 .39005 .56980       .40
Si3a .27242 .44700 .06669       .42
Si1b .48025 .27769 .26700       .33
Si2b .48078 .38929 .27278       .43
Si3b .47579 .44553 .77466       .47
OHa  .18329 .33519 .06241       .49
OHb  .56861 .33513 .76931       .50
O1a  .30061 .24981 .31159       .65
O2a  .18399 .27777 .56140       .40
O3a  .29949 .33407 .55638       .68
O4a  .18325 .39170 .56291       .50
O5a  .29980 .41491 .82585       .73
O6a  .30187 .42028 .33148       .69
O7a  .18560 .44852 .06801       .55
O8a  .31330 .49841 .08080       .61
O1b  .45141 .24443 .03443       .54
O2b  .56718 .27792 .26828       .41
O3b  .45168 .33338 .23045       .65
O4b  .56725 .39207 .27127       .60
O5b  .44881 .42441 .05168       .59
O6b  .45138 .40886 .54386       .76
O7b  .56296 .44849 .77718       .63
O8b  .43394 .49561 .71391       .62
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Clinojimthompsonite
Download hom/clinojimthompsonite.pdf
Veblen D R, Burnham C W
Download am/vol63/AM63_1053.pdf
American Mineralogist 63 (1978) 1053-1073
New biopyriboles from Chester, Vermont: II. The crystal chemistry of
jimthompsonite, clinojimthompsonite, and chesterite, and the amphibole-mica
reaction
_database_code_amcsd 0000688
9.874 27.240 5.316 90 109.5 90 C2/c
atom     x     y     z  occ Biso
Mg1      0 .0289   .25 .968  .14
Fe1      0 .0289   .25 .032  .14
Mg2      0 .0849   .75 .959  .16
Fe2      0 .0849   .75 .041  .16
Mg3      0 .1428   .25 .905  .18
Fe3      0 .1428   .25 .095  .18
Mg4      0 .2013   .75 .992  .15
Fe4      0 .2013   .75 .008  .15
Fe5      0 .2569   .25 .845  .43
Mg5      0 .2569   .25 .155  .43
Si1  .2909 .0277 .7656       .18
Si2  .2880 .1359 .7610       .24
Si3  .2971 .1962 .2630       .25
OH   .1153 .0850 .1566       .23
O1   .3499 .0037 .5413       .42
O2   .1154 .0278 .6552       .47
O3   .3449 .0840 .8197       .33
O4   .1149 .1420 .6555       .48
O5   .3535 .1713 .0344       .59
O6   .3523 .1628 .5390       .76
O7   .1219 .1983 .1536       .45
O8   .3777 .2474 .3581       .48
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Chesterite
Download hom/chesterite.pdf
Veblen D R, Burnham C W
Download am/vol63/AM63_1053.pdf
American Mineralogist 63 (1978) 1053-1073
New biopyriboles from Chester, Vermont: II. The crystal chemistry of
jimthompsonite, clinojimthompsonite, and chesterite, and the amphibole-mica
reaction
_database_code_amcsd 0000689
18.614 45.306 5.297 90 90 90 A2_1ma
atom      x     y     z  occ Biso
MgMT1 .1267 .2675 .1461 .910  .38
FeMT1 .1267 .2675 .1461 .090  .38
MgMT2 .1224 .3013 .6413 .811  .82
FeMT2 .1224 .3013 .6413 .189  .82
MgMT3 .1264 .3357 .1458 .916  .30
FeMT3 .1264 .3357 .1458 .084  .30
MgMT4 .1243 .3715 .6423 .972  .33
FeMT4 .1243 .3715 .6423 .028  .33
FeMT5 .1233 .4044 .1414 .805  .41
MgMT5 .1233 .4044 .1414 .195  .41
MgMD1 .3771 .4654 .6443 .943  .30
FeMD1 .3771 .4654 .6443 .057  .30
MgMD2 .3749 .4296 .1489 .983  .33
FeMD2 .3749 .4296 .1489 .017  .33
MgMD3 .3718    .5 .1485 .786  .82
FeMD3 .3718    .5 .1485 .214  .82
MgMD4 .3752 .3963 .6457 .287  .41
FeMD4 .3752 .3963 .6457 .713  .41
SiT1A .2704 .2668 .8090       .36
SiT2A .2691 .3344 .8169       .44
SiT3A .2732 .3682 .3168       .43
SiT1B .4811 .2670 .5184       .49
SiT2B .4816 .3334 .5245       .35
SiT3B .4755 .3678 .0279       .43
SiD1A .2302 .4663 .3203       .44
SiD2A .2282 .4323 .8125       .43
SiD1B .5201 .4664 .9796       .35
SiD2B .5244 .4336 .4787       .43
OT1A  .2990 .2499 .5616      -.03
OT2A  .1823 .2672 .8112      -.06
OT3A  .2976 .3002 .8001       .74
OT4A  .1817 .3350 .8120       .69
OT5A  .2992 .3490 .0750       .92
OT6A  .3023 .3521 .5806       .91
OT7A  .1836 .3694 .3130       .64
OT8A  .3133 .3982 .3317       .37
OT1B  .4523 .2468 .2777       .97
OT2B  .5645 .2664 .5191       .28
OT3B  .4503 .3001 .4841       .39
OT4B  .5667 .3349 .5234       .51
OT5B  .4497 .3551 .3010       .43
OT6B  .4505 .3454 .7945       .69
OT7B  .5599 .3688 .0326       .62
OT8B  .4345 .3980 .9645       .68
OHTA  .1835 .3005 .3086       .59
OHTB  .5695 .3015 .0181       .44
OD1A  .3154 .4647 .3101       .69
OD2A  .3119 .4316 .8201       .64
OD4A  .1858 .4004 .8281       .37
OD5A  .2009 .4522 .5770       .92
OD6A  .1974 .4476 .0804       .91
OD7A  .2017    .5 .3064       .74
OD1B  .4294 .4653 .9804       .51
OD2B  .4357 .4309 .4738       .62
OD4B  .5684 .4035 .5367       .68
OD5B  .5513 .4457 .1995       .43
OD6B  .5480 .4553 .7028       .69
OD7B  .5442    .5 .0268       .39
OHDA  .3187    .5 .8117       .59
OHDB  .4337    .5 .4778       .44
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Tetrahedrite
Download hom/tetrahedrite.pdf
Johnson M L, Burnham C W
Download am/vol70/AM70_165.pdf
American Mineralogist 70 (1985) 165-170
Crystal structure refinement of an arsenic-bearing argentian tetrahedrite
_database_code_amcsd 0000964
10.530 10.530 10.530 90 90 90 I-43m
atom     x     y     z  occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3)
Cu1    .25    .5     0 .633       .0049  .0016  .0016      0      0      0
Fe1    .25    .5     0  .24       .0049  .0016  .0016      0      0      0
Cu2  .2160     0     0 .647       .0101  .0122  .0122      0      0 -.0068
Ag2  .2160     0     0 .353       .0101  .0122  .0122      0      0 -.0068
Sb   .2683 .2683 .2683 .675       .0023  .0023  .0023 -.0004 -.0004 -.0004
As   .2683 .2683 .2683 .325       .0023  .0023  .0023 -.0004 -.0004 -.0004
S1   .1238 .1238 .3661            .0066  .0066  .0039  .0030 -.0011 -.0011
S2       0     0     0       5.2
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Pyroxmangite
Download hom/pyroxmangite.pdf
Pinckney L R, Burnham C W
Download am/vol73/AM73_809.pdf
American Mineralogist 73 (1988) 809-817
High-temperature crystal structure of pyroxmangite
Sample: T = 24 C
_database_code_amcsd 0001168
9.712 10.536 17.438 112.15 102.88 82.95 C-1
atom      x     y     z  occ Biso
Mn1  -.0014 .0415 .1050 .973   .6
Mg1  -.0014 .0415 .1050 .027   .6
Mn2  -.0017 .1695 .3124 .952   .6
Mg2  -.0017 .1695 .3124 .048   .6
Mn3   .0016 .0686 .6057 .962   .6
Mg3   .0016 .0686 .6057 .038   .6
Mn4   .0144 .1766 .8064 .967   .6
Mg4   .0144 .1766 .8064 .033   .6
Mn5   .0040 .2698 .5098        .9
Mn6   .0618 .2634 .0177 .921   .9
Mg6   .0618 .2634 .0177 .079   .9
Mn7  -.0089 .3693 .2087        .9
Si1   .2024 .4433 .9350        .6
Si2   .2109 .3322 .7517        .5
Si3   .2124 .5318 .6627        .5
Si4   .2071 .4258 .4697        .5
Si5   .2096 .6318 .3805        .5
Si6   .2080 .5296 .1895        .5
Si7   .2036 .7101 .0895        .5
OA1   .1298 .0709 .0288        .7
OA2   .1194 .1877 .2267        .6
OA3   .1186 .9632 .3105        .7
OA4   .1232 .0908 .5206        .6
OA5   .1208 .8706 .6051        .6
OA6   .1246 .9864 .8061        .6
OA7   .1308 .7794 .8969        .6
OA8   .0984 .8418 .0943        .6
OB1   .1300 .3123 .9293        .8
OB2   .1255 .1977 .7239        .8
OB3   .1236 .6625 .7132        .6
OB4   .1220 .2883 .4275        .7
OB5   .1284 .7745 .4216        .7
OB6   .1210 .3967 .1340        .7
OC1   .1666 .4496 .8403        .6
OC2   .1625 .4013 .6791        .6
OC3   .1610 .4997 .5619        .7
OC4   .1518 .5315 .4190        .8
OC5   .1544 .5677 .2780        .8
OC6   .1569 .6595 .1581        .6
OC7   .1431 .5919 .9975        .6
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Pyroxmangite
Download hom/pyroxmangite.pdf
Pinckney L R, Burnham C W
Download am/vol73/AM73_809.pdf
American Mineralogist 73 (1988) 809-817
High-temperature crystal structure of pyroxmangite
Sample: T = 200 C
_database_code_amcsd 0001169
9.715 10.549 17.424 112.05 102.83 82.94 C-1
atom      x     y     z  occ Biso
Mn1  -.0014 .0411 .1052 .973  1.2
Mg1  -.0014 .0411 .1052 .027  1.2
Mn2  -.0015 .1695 .3129 .952  1.1
Mg2  -.0015 .1695 .3129 .048  1.1
Mn3   .0022 .0694 .6059 .962  1.0
Mg3   .0022 .0694 .6059 .038  1.0
Mn4   .0154 .1776 .8067 .967  1.1
Mg4   .0154 .1776 .8067 .033  1.1
Mn5   .0040 .2698 .5099       1.5
Mn6   .0628 .2642 .0186 .921  1.7
Mg6   .0628 .2642 .0186 .079  1.7
Mn7  -.0097 .3696 .2094       1.5
Si1   .2034 .4438 .9354        .9
Si2   .2117 .3334 .7524        .8
Si3   .2126 .5328 .6629        .9
Si4   .2069 .4261 .4701        .7
Si5   .2108 .6308 .3805        .8
Si6   .2077 .5289 .1901        .7
Si7   .2036 .7091 .0895        .7
OA1   .1298 .0723 .0302       1.3
OA2   .1198 .1877 .2276       1.0
OA3   .1194 .9634 .3111        .7
OA4   .1254 .0925 .5214       1.2
OA5   .1218 .8727 .6063        .7
OA6   .1266 .9888 .8072       1.1
OA7   .1318 .7827 .8981       1.1
OA8   .0991 .8406 .0945       1.0
OB1   .1322 .3096 .9288       1.6
OB2   .1258 .1968 .7222       1.1
OB3   .1248 .6603 .7107       1.1
OB4   .1215 .2907 .4267       1.2
OB5   .1293 .7709 .4217       1.1
OB6   .1225 .3974 .1341        .8
OC1   .1699 .4474 .8388       1.3
OC2   .1640 .4025 .6816       1.2
OC3   .1626 .5001 .5637       1.3
OC4   .1531 .5313 .4184       1.2
OC5   .1550 .5672 .2783       1.0
OC6   .1562 .6617 .1610        .9
OC7   .1459 .5920 .9965       1.3
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Pyroxmangite
Download hom/pyroxmangite.pdf
Pinckney L R, Burnham C W
Download am/vol73/AM73_809.pdf
American Mineralogist 73 (1988) 809-817
High-temperature crystal structure of pyroxmangite
Sample: T = 400 C
_database_code_amcsd 0001170
9.739 10.585 17.482 112.02 102.66 82.97 C-1
atom      x     y     z  occ Biso
Mn1  -.0013 .0401 .1052 .973  1.5
Mg1  -.0013 .0401 .1052 .027  1.5
Mn2  -.0018 .1693 .3132 .952  1.5
Mg2  -.0018 .1693 .3132 .048  1.5
Mn3   .0021 .0709 .6063 .962  1.4
Mg3   .0021 .0709 .6063 .038  1.4
Mn4   .0159 .1782 .8069 .967  1.6
Mg4   .0159 .1782 .8069 .033  1.6
Mn5   .0042 .2695 .5095       2.0
Mn6   .0626 .2647 .0190 .921  2.2
Mg5   .0626 .2647 .0190 .079  2.2
Mn7  -.0103 .3687 .2095       2.1
Si1   .2037 .4438 .9360       1.2
Si2   .2119 .3338 .7522       1.0
Si3   .2129 .5327 .6625       1.1
Si4   .2073 .4252 .4696       1.1
Si5   .2099 .6307 .3801       1.0
Si6   .2072 .5289 .1897       1.1
Si7   .2035 .7088 .0895       1.1
OA1   .1308 .0716 .0299       1.5
OA2   .1198 .1863 .2272       1.2
OA3   .1191 .9620 .3112       1.3
OA4   .1250 .0914 .5212       1.5
OA5   .1225 .8719 .6052       1.4
OA6   .1265 .9887 .8073       1.5
OA7   .1336 .7804 .8958       1.3
OA8   .0991 .8394  .094       1.4
OB1   .1320 .3135 .9316       1.6
OB2   .1255 .2009 .7236       1.4
OB3   .1238 .6634 .7114       1.5
OB4   .1218 .2898 .4281       1.6
OB5   .1274 .7718 .4212       1.6
OB6   .1214 .3969 .1357       1.6
OC1   .1706 .4487 .8410       1.3
OC2   .1642 .4046 .6809       1.6
OC3   .1630 .4977 .5616       1.7
OC4   .1533 .5301 .4191       1.8
OC5   .1557 .5676 .2790       2.0
OC6   .1568 .6570 .1581       1.4
OC7   .1454 .5912 .9976       1.4
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Pyroxmangite
Download hom/pyroxmangite.pdf
Pinckney L R, Burnham C W
Download am/vol73/AM73_809.pdf
American Mineralogist 73 (1988) 809-817
High-temperature crystal structure of pyrxomangite
Sample: T = 600 C
Note: Si1x changed to a more reasonable value.
_database_code_amcsd 0001171
9.754 10.617 17.506 111.99 102.56 82.97 C-1
atom      x     y     z  occ Biso
Mn1  -.0015 .0391 .1050 .973  2.0
Mg1  -.0015 .0391  .105 .027  2.0
Mn2  -.0016 .1693 .3135 .952  2.0
Mg2  -.0016 .1693 .3135 .048  2.0
Mn3   .0020 .0720 .6064 .962  1.9
Mg3   .0020 .0720 .6064 .038  1.9
Mn4   .0164 .1792 .0872 .967  2.1
Mg4   .0164 .1792 .0872 .033  2.1
Mn5   .0042 .2694 .5094       2.7
Mn6   .0631 .2654 .0197 .921  2.8
Mg6   .0631 .2654 .0197 .079  2.8
Mn7  -.0108 .3686 .2101       2.8
Si1   .2047 .4438 .9362       1.4
Si2   .2124 .3353 .7527       1.3
Si3   .2139 .5337 .6628       1.4
Si4   .2072 .4252 .4692       1.4
Si5   .2104 .6300 .3803       1.3
Si6   .2071 .5281 .1898       1.2
Si7   .2027 .7083 .0895       1.2
OA1   .1304 .0720 .0301       1.8
OA2   .1198 .1856 .2279       1.3
OA3   .1198 .9623 .3125       1.6
OA4   .1268 .0927 .5221       2.1
OA5   .1235 .8720 .6052       1.7
OA6   .1268 .9897 .8076       1.8
OA7   .1331 .7811 .8952       1.6
OA8   .0981 .8377 .0941       1.8
OB1   .1327 .3150 .9326       2.1
OB2   .1258 .2025 .7241       1.8
OB3   .1245 .6630 .7115       2.0
OB4   .1213 .2903 .4281       2.2
OB5   .1275 .7698 .4209       2.1
OB6   .1198 .3967 .1365       1.8
OC1   .1714 .4486 .8419       1.7
OC2   .1649 .4060 .6822       2.1
OC3   .1646 .4962 .5611       2.3
OC4   .1546 .5300 .4193       2.2
OC5   .1564 .5677 .2793       2.4
OC6   .1570 .6574 .1581       1.8
OC7   .1469 .5913 .9977       1.9
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Sillimanite
Download hom/sillimanite.pdf
Bish D L, Burnham C W
Download am/vol77/AM77_374.pdf
American Mineralogist 77 (1992) 374-379
Rietveld refinement of the crystal structure of fibrolitic sillimanite using
neutron powder diffraction data
_database_code_amcsd 0001446
7.4841 7.6720 5.7707 90 90 90 Pbnm
atom     x     y     z occ   Uiso
Al1      0     0     0     0.0021
Al2  .1428 .3433   .25 .91 0.0031
Si2  .1428 .3433   .25 .09 0.0031
Si3  .1524 .3412   .75 .91 0.0028
Al3  .1524 .3412   .75 .09 0.0028
OA   .3607 .4069   .75     0.0017
OB   .3554 .4361   .25     0.0023
OC   .4783 .0035   .75     0.0087
OD   .1256 .2222 .5131     0.0033
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Muscovite-3T
 
Guven N, Burnham C W
Download zk/vol125/ZK125_163.pdf
Zeitschrift fur Kristallographie 125 (1967) 163-183
The crystal structure of 3T muscovite
Locality: in granodiorite near Sunrise Copper Prospect, Sultan Basin,
Snohomish County, Washington, USA
_database_code_amcsd 0010646
5.1963 5.1963 29.9705 90 90 120 P3_112
atom      x     y      z occ Biso
K      .130 -.130    5/6 .90 1.73
Na     .130 -.130    5/6 .06 1.73
Ca     .130 -.130    5/6 .02 1.73
Ba     .130 -.130    5/6 .02 1.73
Al1   -.230  .230    1/3 .83  .95
Fe3+1 -.230  .230    1/3 .04  .95
Fe2+1 -.230  .230    1/3 .04  .95
Mg1   -.230  .230    1/3 .08  .95
Ti1   -.230  .230    1/3 .01  .95
Al2    .100 -.100    1/3      .74
Si1    .796  .200 -.0894 .65  .19
Al1    .796  .200 -.0894 .35  .19
Si2    .462  .550 -.0895      .65
Oa     .750  .178 -.0357     1.53
Ob     .522  .566 -.0363      .40
OH     .112 -.085 -.0337      .39
Oc     .666  .857 -.1110      .74
Od     .140  .451 -.1058      .80
Oe     .563  .311 -.1098      .17
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Ferrobustamite
Download hom/ferrobustamite.pdf
Rapoport P A, Burnham C W
Ferrobustamite: The crystal structures of two Ca,Fe bustamite-type pyroxenoids
Download zk/vol138/ZK138_419.pdf
Zeitschrift fur Kristallographie 138 (1973) 419-438
Note: Sample Wo50Fs50
Locality: synthetic
_database_code_amcsd 0020117
7.691 7.112 13.765 90.367 95.317 103.967 A-1
atom     x     y     z occ Biso
Ca1  .2067 .4266 .3731 .23  .93
Ca2  .1989 .9391 .3759 .78  .82
Ca3     .5   .25   .25 .07  .72
Ca4     .5   .75   .25 .92  .70
Fe1  .2067 .4266 .3731 .77  .93
Fe2  .1989 .9391 .3759 .22  .82
Fe3     .5   .25   .25 .93  .72
Fe4     .5   .75   .25 .08  .70
Si1  .1751 .3904 .6368      .65
Si2  .1775 .9426 .6312      .71
Si3  .3935 .7179 .5226      .62
O1   .4304 .2376 .4011      .80
O2   .4021 .7096 .4068     1.18
O3   .3141 .4724 .7312     1.18
O4   .3032 .9279 .7303     1.00
O5   .0276 .6155 .3510     1.56
O6   .0295 .1638 .3744     1.76
O7   .2540 .5108 .5424     1.05
O8    .274 .8800 .5388     1.01
O9   .1866 .1703 .6176     2.15
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Ferrobustamite
Download hom/ferrobustamite.pdf
Rapoport P A, Burnham C W
Ferrobustamite: The crystal structures of two Ca,Fe bustamite-type pyroxenoids
Download zk/vol138/ZK138_419.pdf
Zeitschrift fur Kristallographie 138 (1973) 419-438
Note: Sample Wo79Fs21
Locality: Skye, Scotland
_database_code_amcsd 0020118
7.832 7.229 13.925 90.017 95.4 103.35 A-1
atom     x     y     z occ Biso
Ca1  .2000 .4218 .3776      .71
Ca2  .1994 .9284 .3755 .82 1.05
Ca3     .5   .25   .25 .55  .13
Ca4     .5   .75   .25 .55 1.47
Fe2  .1994 .9284 .3755 .18 1.05
Fe3     .5   .25   .25 .45  .13
Fe4     .5   .75   .25 .45 1.47
Si1  .1877 .3980 .6344     1.34
Si2  .1902 .9475 .6346     1.53
Si3  .3973 .7244 .5226      .90
O1    .425  .233  .403      2.1
O2    .414  .727  .410      1.1
O3    .318  .471  .731      1.4
O4    .302  .936  .724      2.1
O5    .014  .629  .362      2.2
O6    .009  .127  .371      1.6
O7    .274  .507  .543      1.7
O8    .268  .883  .541      2.2
O9    .224  .183  .620      2.9
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Pyroxferroite
Download hom/pyroxferroite.pdf
Burnham C W
 
Proceedings of the Second Lunar Science Conference 1 (1971) 47-57
The crystal structure of pyroxferroite from Mare Tranquillitatis
Locality: Apollo 11 microgabbro sample 10047, Mare Tranquillitatis, Moon
_database_code_amcsd 0015363
6.6213 7.5506 17.3806 114.267 82.684 94.576 P-1
atom     x     y     z occ Biso
FeM1 .0431 .4591 .3953      .64
FeM2 .1604 .3360 .1887 .92  .60
CaM2 .1604 .3360 .1887 .08  .60
FeM3 .0663 .4341 .8963      .66
FeM4 .1626 .3098 .6945 .96  .73
CaM4 .1626 .3098 .6945 .04  .73
FeM5 .2710 .2218 .9892 .72 1.23
CaM5 .2710 .2218 .9892 .28 1.23
FeM6 .8086 .8308 .5170 .81 1.49
CaM6 .8086 .8308 .5170 .19 1.49
FeM7 .6226 .8638 .7111 .65 1.12
CaM7 .6226 .8638 .7111 .35 1.12
Si1  .2431 .8551 .5661      .45
Si2  .1262 .9578 .7500      .42
Si3  .3251 .7544 .8399      .41
Si4  .7843 .1336 .9673      .44
Si5  .5812 .3419 .8786      .35
Si6  .6820 .2381 .6884      .59
Si7  .4910 .4119 .5887      .53
O-A1 .0563 .7004 .5297      .68
O-A2 .0633 .1960 .2730      .63
O-A3 .1534 .5817 .8123      .62
O-A4 .0338 .7069 .0183      .69
O-A5 .2407 .4938 .1061      .55
O-A6 .1320 .6077 .3051      .72
O-A7 .3481 .4167 .3963      .73
O-A8 .2503 .4417 .5942      .85
O-B1 .1783 .0628 .5724      .98
O-B2 .0744 .1820 .7787      .75
O-B3 .5460 .7060 .7907     1.48
O-B4 .8408 .9100 .9245     1.04
O-B5 .3561 .4066 .9200      .85
O-B6 .7350 .0164 .6307      .93
O-C1 .2878 .8866 .6621      .64
O-C2 .2501 .9367 .8214     1.07
O-C3 .3422 .8445 .9417      .89
O-C4 .6225 .1803 .9148      .86
O-C5 .5880 .2196 .7763      .59
O-C6 .4916 .3146 .6584      .77
O-C7 .5465 .2317 .4960      .79
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