American Mineralogist Crystal Structure Database

16 matching records for this search.

K3Ca2(SO4)3F
 
Fayos J, Watkin D J, Perez-Mendez M
Download am/vol72/AM72_209.pdf
American Mineralogist 72 (1987) 209-212
Crystal structure of the apatite-like compound K3Ca2(SO4)3F
_database_code_amcsd 0001068
13.415 10.493 9.127 90 90 90 Pn2_1a
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   .5735  .5415 .6939            .023   .042   .027   .011  -.004  -.023
K2   .7128  .2500 .3481            .011   .059   .051  -.006   .004   .019
K3   .7755  .2472 .8055            .014   .063   .060   .001   .006   .031
Ca1  .5763 -.0475 .6897            .015   .017   .070   .000  -.004  -.014
Ca2  .9873    .25 .5128            .011   .045   .036   .005  -.002  -.026
F1    .903   .272  .302     .021
S2    .027   .237  .901  .5 .008
O12   .994   .282  .755  .5 .019
O22   .114   .153  .883  .5 .099
O32   .947   .168  .979  .5 .049
O42   .053   .353  .988  .5 .026
S21   .025   .268  .924  .5 .027
O121  .991   .210  .784  .5 .048
O221  .126   .317  .899  .5 .023
O321  .958   .371  .971  .5 .020
O421  .028   .166  .036  .5 .042
S1    .841   .535  .546     .025
O11   .861   .398  .591     .035
O21   .913   .613  .632     .059
O31   .744   .579  .589     .027
O41   .857   .571  .407     .074
S11   .853  -.032  .579     .016
O111  .854   .102  .540     .037
O211  .932  -.081  .680     .058
O311  .755  -.061  .652     .044
O411  .877  -.103  .436     .058
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Nabimusaite
 
Fayos J, Glasser F P, Howie R A,Lachowski E, Perez-Mendez M
Download http://scripts.iucr.org/cgi-bin/openurl?genre=article&issn=0108-2701&volume=41&spage=814
Acta Crystallographica C41 (1985) 814-816
Structure of dodecacalcium potassium fluoride dioxide tetrasilicate bis(sulphate),
KF.2[Ca6(SO4)(SiO4)20]: a fluorine-containing phase encountered in cement clinker
production process
Locality: synthetic
_database_code_amcsd 0019773
7.197 7.197 41.224 90 90 120 R-3m
atom     x     y      z Biso
K        0     0      0 2.13
Ca1  .1593 .8407  .3979  .89
Ca2  .1533 .8467  .5324   .8
Si1      0     0  .2064  .71
Si2      0     0  .0832  .78
S        0     0 -.3243  .73
O1   .5564 .4436 -.3548  1.5
O2   .1235 .8765  .1946  1.3
O3   .1261 .8739  .0728  1.1
O4       0     0  .3604  1.0
O5       0     0 -.2464  1.2
O6       0     0  .1233   .8
O7       0     0  .4303   .5
F        0     0     .5  1.4
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Graphite
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model
_database_code_amcsd 0013978
2.461 2.461 6.708 90 90 120 P6_3mc
atom   x   y     z
C1     0   0     0
C2   1/3 2/3 .0050
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Graphite
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: gra_crbl33_ch
_database_code_amcsd 0013979
4.575 5.304 5.635 90 90 90 Cmma
atom   x     y     z
C1     0 .1104 .2371
C2   .25     0 .1275
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Graphite
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: gra_crbl33_bo
_database_code_amcsd 0013980
4.525 5.334 5.925 90 90 90 Cmmm
atom   x     y     z
C1     0 .1382 .2303
C2   .25     0 .1230
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Graphite
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: gra_crbl43_ch
_database_code_amcsd 0013981
4.700 5.978 4.448 90 90 90 Pcca
atom     x     y     z
C1   .3613 .2469 .1589
C2   .1614 .1297 .3357
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Graphite
Download hom/graphite.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: gra_crbl43_bo
_database_code_amcsd 0013982
4.048 4.885 6.495 90 90 90 Pban
atom     x     y     z
C1   .0460 .1352 .2528
C2   .3379 .1653 .1417
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Diamond
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diam_cr43_ch
_database_code_amcsd 0013983
4.964 5.163 4.387 90 90 90 Cmma
atom   x     y     z
C1     0 .0855 .3443
C2   .25     0 .1699
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Diamond
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Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diam_cr43_bo
_database_code_amcsd 0013984
4.870 5.565 4.406 90 90 90 Cmmm
atom   x     y     z
C1     0 .1420 .3260
C2   .25     0 .1704
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Diamond
Download hom/diamond.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diam_cr44_ch
_database_code_amcsd 0013985
4.127 4.937 4.819 90 90 90 Pban
atom     x     y     z
C1   .0257 .1387 .3376
C2   .3312 .1644 .1871
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Diamond
Download hom/diamond.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diam_cr44_ch
_database_code_amcsd 0013986
4.591 4.591 4.591 90 90 90 Ia3
atom     x     y     z
C    .1625 .1625 .1625
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Diamond
Download hom/diamond.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diam_cr44_ch*; optimized without
VDW terms
_database_code_amcsd 0013987
4.261 4.261 4.261 90 90 90 Ia3
atom     x     y     z
C    .1567 .1567 .1567
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BC-8
 
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: BC-8
_database_code_amcsd 0013988
4.293 4.293 4.293 90 90 90 Ia3
atom     x     y     z
C    .1464 .1464 .1464
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Supercubane
 
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: supercubane
_database_code_amcsd 0013989
4.28 4.28 4.28 90 90 90 Im3
atom     x     y     z
C    .1666 .1666 .1666
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Lonsdaleite
Download hom/lonsdaleite.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diamond(hex)
_database_code_amcsd 0013990
2.52 2.52 4.12 90 90 120 P6_3/mmc
atom   x   y     z
C    1/3 2/3 .0625
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Diamond
Download hom/diamond.pdf
Fayos J
 
Journal of Solid State Chemistry 148 (1999) 278-285
Possible 3D carbon structures as progressive intermediates in graphite
to diamond phase transition
Note: mathematical model, phase: diamond(cub)
_database_code_amcsd 0013991
3.567 3.567 3.567 90 90 90 Fd-3m
atom x y z
C    0 0 0
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Total number of retrieved datasets: 16
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