American Mineralogist Crystal Structure Database

14 matching records for this search.

Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 300 K
_database_code_amcsd 0008233
7.156 8.875 6.660 90 113.38 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66268   1/2 .0184 .03403 .00510 .00686      0 -.00125      0
Sn     1/2    1/2     0 .0042 .00365 .00495 .00348 .00000  .00126 .00000
Si     3/4  .6819   1/2 .0050 .00534 .00498 .00394      0  .00156      0
O1     3/4  .5869     0 .0078 .00424 .00614 .01369      0  .00539      0
O2   .9132  .5678 .6751 .0078 .00825 .00862 .00500 .00237  .00148 .00147
O3   .3718 .71225 .8810 .0068 .00855 .00650 .00740 .00260  .00454 .00063
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Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 450 K
_database_code_amcsd 0008234
7.160 8.897 6.672 90 113.34 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66280   1/2 .0255 .04588 .00760 .01068       0 -.00181      0
Sn     1/2    1/2     0 .0062 .00532 .00726 .00596 -.00028  .00202 .00005
Si     3/4  .6816   1/2 .0070 .00674 .00801 .00585       0  .00194      0
O1     3/4  .5866     0 .0113 .00684 .00910 .02010       0  .00749      0
O2   .9127 .56823 .6754 .0118 .01394 .01193 .00786  .00376  .00263 .00227
O3   .3719 .71209 .8903 .0104 .01325 .00906 .01043  .00342  .00636 .00118
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Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 550 K
Note: U33 for O1 has been altered by personal communication with authors, Dec 2003
_database_code_amcsd 0008235
7.166 8.903 6.678 90 113.39 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66304   1/2 .0303 .05306 .00964 .01404       0 -.00152      0
Sn     1/2    1/2     0 .0081 .00679 .00896 .00781 -.00039  .00271 .00000
Si     3/4 .68153   1/2 .0085 .00834 .00920 .00731       0  .00268      0
O1     3/4  .5861     0 .0143 .00912 .01030 .02477       0  .00877      0
O2   .9122  .5682 .6752 .0150 .01686 .01533 .00975  .00502  .00278 .00244
O3   .3716 .71211 .8906 .0134 .01688 .01137 .01309  .00457  .00771 .00123
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Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 670 K
_database_code_amcsd 0008236
7.173 8.901 6.683 90 113.36 90 A2/a
atom     x      y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .66316   1/2 .0327 .05703 .01036 .01530       0 -.00186      0
Sn     1/2    1/2     0 .0087 .00745 .00925 .00906 -.00040  .00304 .00067
Si     3/4 .68171   1/2 .0091 .00942 .00904 .00812       0  .00281      0
O1     3/4  .5861     0 .0157 .00978 .01170 .02760       0  .00951      0
O2   .9124  .5682 .6752 .0157 .01776 .01571 .01132  .00528  .00324 .00209
O3   .3712 .71202 .8913 .0146 .01922 .01193 .01466  .00522  .00888 .00155
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Malayaite
Download hom/malayaite.pdf
Zhang M, Meyer H W, Groat L A, Bismayer U, Salje E K H, Adiwidjaja G
 
Physics and Chemistry of Minerals 26 (1999) 546-553
An infrared spectroscopic and single-crystal X-ray study
of malayaite, CaSnSiO5
Sample: T = 730 K
Note: x-coordinate of O1 altered from the value reported
_database_code_amcsd 0008237
7.167 8.912 6.688 90 113.36 90 A2/a
atom     x     y     z  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Ca     1/4 .6631   1/2 .0347 .06006 .01158 .01647       0 -.00181      0
Sn     1/2   1/2     0 .0095 .00833 .01017 .00995 -.00048  .00355 .00011
Si     3/4 .6816   1/2 .0099 .01066 .00986 .00875       0  .00331      0
O1     3/4 .5864     0 .0169 .01140 .01267 .02968       0  .01129      0
O2   .9121 .5683 .6752 .0177 .02003 .01796 .01284  .00596  .00422 .00254
O3   .3722 .7122 .8915 .0158 .01954 .01373 .01686  .00544  .01018 .00187
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Enargite
Download hom/enargite.pdf
Adiwidjaja G, Lohn J
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-7681&volume=26&spage=1878
Acta Crystallographica B26 (1970) 1878-1879
Strukturverfeinerung von enargit, Cu3AsS4
Locality: Butte, Montana, USA
_database_code_amcsd 0009381
7.407 6.436 6.154 90 90 90 Pmn2_1
atom     x     y     z  Biso
Cu1      0 .1514 .4983 .8125
Cu2  .2466 .3255 .9866 .9309
As       0 .8268     0     0
S1       0 .8226 .6454     0
S2       0 .1436 .1166 .0793
S3   .2598 .3364 .6188     0
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Niter
Download hom/niter.pdf
Adiwidjaja G, Pohl D
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=59&spage=139
Acta Crystallographica C59 (2003) i139-i140
Superstructure of a-phase potassium nitrate
Locality: synthetic
_database_code_amcsd 0010326
10.825 18.351 6.435 90 90 90 Cmc2_1
atom      x      y      z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
K1        0 .41703  .2604  .0274  .0276  .0381      0      0 -.0011
K2       .5 .41679  .2614  .0286  .0278  .0352      0      0 -.0009
K3   .24980 .16670 .25104  .0262  .0280  .0366      0  .0004  .0008
N1        0  .2483  .4215   .021   .030   .028      0      0      0
N2       .5  .2469  .4208   .038   .036   .019      0      0  -.002
N3    .2497  .4979  .0911   .026   .031   .024   .007  -.003  -.001
O1        0  .1807  .4140   .038   .031   .059      0      0   .001
O2       .5  .1788  .4138   .045   .025   .044      0      0   .002
O3    .0999  .2830  .4206   .031   .047   .042  -.007  -.004  -.005
O4    .3987  .2809  .4248   .026   .045   .059   .009   .003  -.010
O5    .1506  .5313  .0984   .029   .036   .057   .002  -.004  -.001
O6    .3479  .5321  .0896   .028   .037   .066  -.007   .006   .002
O7    .2478  .4296  .0937   .045   .032   .052  -.003   .000  -.011
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Christelite
Download hom/christelite.pdf
Adiwidjaja G, Friese K, Klaska K H, Schluter J
Download zk/vol211/ZK211_518.pdf
Zeitschrift fur Kristallographie 211 (1996) 518-521
The crystal structure of christelite Zn3Cu2(SO4)2(OH)6*4(H2O)
Locality: San Francisco mine, Sierra Gorda, northeast of Antofagasta, Chile
Note: anisoU's from ICSD
_database_code_amcsd 0011065
5.4143 6.336 10.470 94.32 90.06 90.27 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)
Zn1       0      0      0 .0145  .0140  .0120   .010 -.0010  .0010  .0010
Zn2  .51228 .24973 .49511 .0127  .0090  .0080  .0210 -.0010  .0000  .0020
Cu1       0      0     .5 .0110  .0110  .0110  .0190  .0000  .0010  .0020
Cu2       0     .5     .5 .0116  .0100  .0120  .0210 -.0010  .0000  .0020
S     .7771  .7040 .22146 .0126  .0150  .0140  .0110 -.0010  .0010  .0020
O1    .7947  .7289  .3637 .0141  .0150  .0160  .0120 -.0010  .0000  .0020
O2    .5206  .6551  .1854 .0275  .0180  .0480  .0180 -.0060 -.0050  .0080
O3    .9370  .5294  .1729 .0246  .0280  .0210   .025  .0050  .0040 -.0060
O4    .8590  .9034  .1722 .0269  .0460   .019  .0180 -.0050  .0120  .0070
O5    .6807  .0026  .5889 .0114  .0110  .0120  .0120 -.0010  .0000  .0000
O6    .6829  .5153  .5872 .0125  .0110  .0110  .0160  .0000 -.0020  .0030
O7    .1381  .7641  .5888 .0127  .0120  .0120  .0140 -.0010  .0000  .0010
O8    .7246  .2267  .0160 .0172  .0200  .0180  .0140  .0010 -.0020  .0000
O9    .2469  .1890  .1179 .0242   .022  .0240   .026 -.0050  .0010 -.0070
H1     .242   .690  -.056   .05
H2     .344   .731   .052   .05
H3     .217   .312   .146   .05
H4     .410   .195   .098   .05
H5     .123   .772   .666   .05
H6     .687   .006   .677   .05
H7     .697   .517   .680   .05
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Gordaite
Download hom/gordaite.pdf
Adiwidjaja G, Friese K, Klaska K H, Schluter J
Download zk/vol212/ZK212_704.pdf
Zeitschrift fur Kristallographie 212 (1997) 704-707
The crystal structure of gordaite NaZn4(SO4)(OH)6Cl*6H2O
Locality: San Francisco mine, Sierra Gorda, Chile
_database_code_amcsd 0011072
8.3556 8.3556 13.025 90 90 120 P-3
atom     x     y      z  Uiso
Zn1      0     0  .8614 .0236
Zn2  .5851 .8715 .99640 .0238
Na     2/3   1/3  .4129 .0358
S      1/3   2/3  .2237 .0243
Cl       0     0  .3136 .0354
O1   .0588 .2465  .0931 .0231
O2   .4788 .3721  .0709 .0222
O3   .4391 .3159  .2915 .0417
O4   .3947 .2231  .5231 .0440
O5   .1754 .4934  .2607 .0329
O6     1/3   2/3  .1095 .0263
H1    .313  .221   .861   .05
H2    .633  .113   .153   .05
H3    .317  .229   .293   .05
H4    .529  .002   .271   .05
H5    .172  .412   .418   .05
H6    .062  .345   .496   .05
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Kastningite
Download hom/kastningite.pdf
Adiwidjaja G, Friese K, Klaska K H, Schluter J
Download zk/vol214/ZK214_465.pdf
Zeitschrift fur Kristallographie 214 (1999) 465-468
The crystal structure of kastningite (Mn,Fe,Mg)(H2O)4[Al2(OH)2(H2O)2(PO4)2]*2H2O -
a new hydroxyl aquated orthophosphate hydrate mineral
Locality: Waidhaus, Bavaria, Germany
Note: changed sign of Oh1(y)
_database_code_amcsd 0011083
10.205 10.504 7.010 90.38 110.10 71.82 P-1
atom      x      y     z  Uiso
Mn   .27053 .48833 .6504 .0270
Al1       0      0     0 .0171
Al2      .5      0     0 .0196
Al3   .2511  .9947 .5099 .0157
P1    .9082  .1807 .3411 .0181
P2    .4595  .1719 .5967 .0186
O1    .8731  .3322 .2976 .0236
O2    .0656  .1192 .4956 .0211
O3    .8015  .1570 .4354 .0233
O4    .8893  .1168 .1389 .0224
O5    .4311  .3226 .6066 .0280
O6    .5376  .0956 .8107 .0245
O7    .3132  .1475 .4870 .0228
O8    .5602  .1263 .4723 .0225
Oh1   .1747  .0107 .2217 .0217
Oh2   .3257 -.0018 .7986 .0225
Ow1   .0190  .1519 .8693 .0259
Ow2   .3894  .1674 .0789 .0292
Ow3   .6335  .5574 .0265 .0379
Ow4   .8567  .6392 .3364 .0372
Ow5   .8531  .4561 .6770 .0344
Ow6   .5888  .3909 .3585 .0332
Ow7   .0977  .3241 .1494 .0320
Ow8   .7045  .3413 .8388 .0355
H1     .771   .012   .83   .05
H2     .023   .146   .76   .05
H3     .049   .200   .93   .05
H4     .286  -.035   .85   .05
H5      .43   .172   .18   .05
H6     .353   .252   .01   .05
H7     .670   .469   .95   .05
H8     .559   .602   .97   .05
H9     .855   .708   .41   .05
H10    .932   .614   .30   .05
H11    .877   .519   .78   .05
H12    .823   .415   .78   .05
H13    .655   .304   .40   .05
H14    .547   .373   .46   .05
H15    .017   .343   .21   .05
H16    .168   .264   .23   .05
H17     .64   .323   .78   .05
H18    .753   .270   .92   .05
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Wilhelmkleinite
Download hom/wilhelmkleinite.pdf
Adiwidjaja G, Friese K, Klaska K H, Moore P B, Schluter J
Download zk/vol215/ZK215_96.pdf
Zeitschrift fur Kristallographie 215 (2000) 96-101
The crystal structure of the new mineral wilhelmkleinite ZnFe3+2(OH)2(AsO4)2
Locality: Tsumeb mine, Namibia
_database_code_amcsd 0011085
6.631 7.611 7.377 90 91.80 90 P2_1/n
atom      x       y       z   Uiso U(1,1) U(2,2) U(3,3)  U(1,2) U(1,3)  U(2,3)
Zn        0       0      .5 .01115 .01083 .01456 .00814  .00197 .00176 -.00273
Fe   .22856  .36444  .26271 .00717 .00689 .00766 .00703 -.00046 .00116 -.00041
As   .24265 .623976 .633213 .00579 .00557 .00680 .00501  .00030 .00030  .00039
O1    .2220  .44359  .50673  .0123  .0186  .0096  .0088  -.0002  .0006  -.0033
O2   .06002  .63490  .78564  .0097  .0066  .0151  .0077  -.0002  .0020  -.0006
O3   .46181  .61580  .75421  .0104  .0053  .0176  .0081  -.0001 -.0013   .0033
O4   .23482  .80790  .50638  .0097  .0124  .0085  .0082   .0020  .0014   .0032
O5   .24552  .11675  .35613  .0087  .0102  .0079  .0080  -.0009 -.0008   .0000
H      .336    .118    .422   .050
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Biehlite
Download hom/biehlite.pdf
Adiwidjaja G, Friese K, Klaska K H, Schluter J, Czank M
Download zk/vol215/ZK215_529.pdf
Zeitschrift fur Kristallographie 215 (2000) 529-535
Crystal structure and crystal chemistry of biehlite, Sb1.79As0.21MoO6
Locality: Tsumeb mine Namibia
_database_code_amcsd 0011087
18.0760 5.920 5.083 90 96.97 90 C2/c
atom      x      y      z  occ  Uiso U(1,1) U(2,2) U(3,3)  U(1,2)  U(1,3) U(2,3)
Sb   .16349 .20178 .69755 .895 .0233  .0198  .0293  .0203  -.0012   .0010 -.0015
As   .16349 .20178 .69755 .105 .0233  .0198  .0293  .0203  -.0012   .0010 -.0015
Mo        0 .19289    .25      .0158  .0188  .0155  .0128       0   .0005      0
O1    .1950  .0857  .3709      .0257   .028   .031   .019   -.011    .007  -.008
O2    .0594  .0974  .5824      .0195   .020   .024   .013   -.007   -.003  -.002
O3    .0656  .3670  .1473      .0246   .027   .024   .022   -.008    .000   .005
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Letovicite
Download hom/letovicite.pdf
Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U
 
Journal of Solid State Chemistry 165 (2002) 136-147
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship
to the room-temperature phase
Locality: synthetic
Sample: T = 293 K
_database_code_amcsd 0014022
15.418 5.905 10.223 90 102.806 90 C2/c
atom      x      y      z  Uiso
N1       .5  .2308    .25 .0415
N2   .19879  .2750 .15293 .0453
H1        0      0      0  .117
H2     .472   .160   .189  .117
H3     .465   .291   .272  .117
H4     .253   .293   .160  .117
H5     .176   .365   .097  .117
H6     .188   .154   .116  .117
H7     .185   .287   .206  .117
S    .11419 .21844 .46134 .0324
O1   .01482  .1851 .44230 .0495
O2   .15028  .2228 .60524 .0507
O3   .12875  .4325 .39863 .0530
O4   .14900  .0275 .39841 .0526
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(NH4)3H(SO4)2
 
Friese K, Aroyo M I, Schwalowsky I, Adiwidjaja G, Bismayer U
 
Journal of Solid State Chemistry 165 (2002) 136-147
The disordered high-temperature structure of (NH4)3H(SO4)2 and its relationship
to the room-temperature phase
Locality: synthetic
Sample: T = 420 K
Note: high-temperature polymorph of letovicite
_database_code_amcsd 0014023
5.9039 5.9039 22.5360 90 90 120 R-3m
atom     x      y      z occ  Uiso
N1       0      0      0     .0661
N2       0      0  .1994     .0755
H1      .5      0      0 1/3   .08
H2    .082  -.082   .014 1/3   .11
H3    .039  -.039   .964 1/3   .06
H4       0      0   .161       .18
H5    .064  -.064   .222       .31
S        0      0 .40947     .0594
O1   .0376 -.0376  .3428 1/3  .078
O2   .1352 -.1352 .57055     .0823
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Total number of retrieved datasets: 14
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