American Mineralogist Crystal Structure Database

6 matching records for this search.

Indialite
Download hom/indialite.pdf
Daniels P
Download am/vol77/AM77_407.pdf
American Mineralogist 77 (1992) 407-411
Structural effects of the incorporation of large-radius alkalis in high
cordierite
Locality: synthetic
_database_code_amcsd 0001448
9.801 9.801 9.381 90 90 120 P6/mcc
atom     x     y     z  occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Mg     1/3   2/3   .25      0.0119 0.0119 0.0179 .00595      0      0
Al1     .5    .5   .25 .927 0.0096 0.0096 0.0129 0.0048      0      0
Si1     .5    .5   .25 .073 0.0096 0.0096 0.0129 0.0048      0      0
Al2  .3735 .2663     0  .25 0.0115 0.0092 0.0143 0.0062      0      0
Si2  .3735 .2663     0  .75 0.0115 0.0092 0.0143 0.0062      0      0
O1   .4844 .3489 .1439      0.0163 0.0132 0.0169 0.0090 -.0028 -.0001
O2   .2299 .3070     0      0.0196 0.0232 0.0312 0.0155      0      0
Cs       0     0   .25 .281 0.0406 0.0406 0.0558 0.0203      0      0
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Eucryptite
Download hom/eucryptite.pdf
Daniels P, Fyfe C A
Download am/vol86/AM86_279.pdf
American Mineralogist 86 (2001) 279-283
Al, Si order in the crystal structure of alpha-eucryptite (LiAlSiO4)
_database_code_amcsd 0002630
13.532 13.532 9.044 90 90 120 R3
atom       x       y       z U(1,1) U(2,2) U(3,3) U(1,2)  U(1,3)  U(2,3)
Li1   -.0172  -.8111  -.7486  .0176  .0197  .0132  .0088   .0012   .0027
Li2    .0208   .8117   .7535  .0163  .0148  .0150  .0069  -.0011  -.0013
Si1   .53003  .87978  .74976  .0098  .0100  .0092 .00512 -.00023 -.00025
Al1  -.53033 -.88160 -.74912  .0105  .0103  .0091 .00537 -.00011 -.00008
Si2   .87557  .34416  .91628 .01036  .0095  .0091 .00498 -.00031  .00011
Al2  -.87508 -.34475 -.91580  .0106  .0098  .0094 .00519 -.00023 -.00011
O1   -.75287 -.20991 -.89041  .0118  .0117  .0107  .0035  -.0014  -.0011
O2    .76554  .21616  .89841  .0120  .0110  .0111  .0033  -.0016  -.0009
O3   -.73280 -.19912 -.59329  .0129  .0120  .0093  .0047  -.0001   .0000
O4    .73246  .19928  .57644  .0126  .0117  .0087  .0044   .0003  -.0002
O5   -.10448 -.88798 -.93692  .0118  .0113  .0109  .0035   .0010   .0013
O6    .09633  .88060  .94630  .0126  .0112  .0108  .0036   .0016   .0008
O7   -.66426 -.00862 -.74899  .0108  .0100  .0139  .0048  -.0001   .0000
O8    .65458 -.00374  .74982  .0106  .0099  .0137  .0044   .0005   .0003
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Eucryptite
Download hom/eucryptite.pdf
Daniels P, Fyfe C A
Download am/vol86/AM86_279.pdf
American Mineralogist 86 (2001) 279-283
Al, Si order in the crystal structure of alpha-eucryptite (LiAlSiO4)
Not the correct model
_database_code_amcsd 0002631
13.532 13.532 9.044 90 90 120 R-3
atom      x      y      z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3)
Li    .0204  .8132  .7515       .022   .017   .022   .007  -.002   .002
Si1  .53030 .88076 .74951  .5  .0108  .0106  .0094  .0056 -.0002 -.0003
Al1  .53030 .88076 .74951  .5  .0108  .0106  .0094  .0056 -.0002 -.0003
Si2  .87526 .34430 .91608  .5  .0107  .0097  .0095  .0050 -.0004  .0000
Al2  .87526 .34430 .91608  .5  .0107  .0097  .0095  .0050 -.0004  .0000
O1    .7593  .2131  .8944      .0197  .0133  .0108  .0076  .0022  .0011
O2    .7329  .1993  .5846      .0119  .0105  .0179  .0037  .0007 -.0001
O3    .1005  .8843  .9413      .0145  .0141  .0119  .0059 -.0020 -.0016
O4    .6592  .0026  .7495      .0130  .0176  .0148  .0100  .0000  .0001
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Al3Si2O7(OH)3
 
Daniels P, Wunder B
 
European Journal of Mineralogy 8 (1996) 1283-1292
Al3Si2O7(OH)3, phase Pi (formerly piezotite): Crystal structure
of a synthetic high-pressure silicate rediscovered
_database_code_amcsd 0006634
6.0885 7.2832 7.7234 115.71 88.85 92.89 P1
atom      x      y      z  Uiso
Al1  -.2841  .2527 -.0076 .0050
Al2   .2841 -.2527  .0076 .0050
Al3  -.3544  .3503  .3951 .0040
Al4   .3494 -.3477 -.3928 .0040
Al5   .1445 -.1511  .3932 .0039
Al6  -.1501  .1509 -.3989 .0039
Si1   .3627  .2754 -.2923 .0034
Si2  -.3683 -.2737  .2872 .0034
Si3  -.1445 -.2262 -.2960 .0035
Si4   .1358  .2180  .2924 .0035
O1   -.3040  .4884  .2306 .0045
O2    .2878 -.4933 -.2267 .0045
O3    .2003 -.0141  .2311 .0038
O4   -.2218  .0062 -.2334 .0038
O5   -.3739  .1399  .1535 .0040
O6    .3478 -.1353 -.1518 .0040
O7    .1268 -.3603  .1496 .0045
O8   -.1513  .3642 -.1537 .0045
O9    .4296  .2388 -.1047 .0050
O10  -.4387 -.2581  .0948 .0050
O11  -.0797 -.2446 -.0962 .0051
O12   .0559  .2424  .0999 .0051
O13  -.4340  .2071 -.4480 .0028
O14   .4195 -.2276  .4332 .0028
O15   .0649 -.2867 -.4355 .0043
O16  -.0783  .2781  .4382 .0043
O17   .3354  .3858  .4006 .0038
O18  -.3474 -.3932 -.3943 .0038
O19  -.1634 -.1136  .4013 .0035
O20   .1545  .1105 -.3912 .0035
H1    .4830  .0881  .1796
H2   -.5052 -.0870 -.1797
H3   -.0145 -.4099  .1762
H4   -.0064  .4112 -.1778
H5   -.2020 -.2492 -.0311
H6    .1821  .2412  .0308
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Pseudosinhalite
Download hom/pseudosinhalite.pdf
Daniels P, Krosse S, Werding G, Schreyer W
 
Contributions to Mineralogy and Petrology 128 (1997) 261-271
"Pseudosinhalite", a new hydrous MgAl-borate: synthesis, phase characterization,
crystal structure, and PT-stability
Locality: synthetic
_database_code_amcsd 0012323
7.455 4.330 9.825 90 110.68 90 P2_1/c
atom       x      y       z occ  Uiso
AlM1       0      0       0     .0049
AlM2 -.19293 .01587 -.32576  .9 .0043
MgM2 -.19293 .01587 -.32576  .1 .0043
AlM3 -.42210 .00736 -.11008  .1 .0048
MgM3 -.42210 .00736 -.11008  .9 .0048
B      .2061  .0867  -.3618     .0053
O1    -.2057  .2539 -.13410     .0060
O2    -.3826 -.2762 -.24905     .0060
O3    -.0370 -.2668 -.16062     .0062
O4    -.2030 -.2501  .00070     .0056
O5    -.4157  .2535 -.45081     .0068
H        1/2   .411       0  .5  .028
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F4 H8 N2 O Ti
 
Patarin J, Marcuccilli-Hoffner F, Kessler H, Daniels P
 
European Journal of Solid State and Inorganic Chemistry 31 (1994) 501-511
Synthesis and structure determination of (N H4)2 Ti F4 O
_cod_database_code 1004024
_database_code_amcsd 0012590
6.3245 7.5422 11.0095 90 90.12 90 P2_1/m
atom     x     y     z
Ti1      0     0     0
Ti2     .5    .5    .5
O1   .0769   .25 .0126
O2   .5751   .25 .4874
F1   .2285 .0496 .4359
F2   .7286 .0496 .0643
F3   .8928 .0338 .8407
F4   .3931 .4660 .6593
N1   .4216   .25 .1943
N2   .9205   .25 .3041
N3   .5070   .25 .8624
N4   .0076   .25 .6390
H1    .436  .153  .244
H2    .537   .25  .158
H3    .279   .25  .153
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Total number of retrieved datasets: 6
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