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K3Ca2(SO4)3F |
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Fayos J, Watkin D J, Perez-Mendez M |
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American Mineralogist 72 (1987) 209-212 |
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Crystal structure of the apatite-like compound K3Ca2(SO4)3F |
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_database_code_amcsd 0001068 |
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13.415 10.493 9.127 90 90 90 Pn2_1a |
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atom x y z occ Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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K1 .5735 .5415 .6939 .023 .042 .027 .011 -.004 -.023 |
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K2 .7128 .2500 .3481 .011 .059 .051 -.006 .004 .019 |
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K3 .7755 .2472 .8055 .014 .063 .060 .001 .006 .031 |
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Ca1 .5763 -.0475 .6897 .015 .017 .070 .000 -.004 -.014 |
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Ca2 .9873 .25 .5128 .011 .045 .036 .005 -.002 -.026 |
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F1 .903 .272 .302 .021 |
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S2 .027 .237 .901 .5 .008 |
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O12 .994 .282 .755 .5 .019 |
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O22 .114 .153 .883 .5 .099 |
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O32 .947 .168 .979 .5 .049 |
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O42 .053 .353 .988 .5 .026 |
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S21 .025 .268 .924 .5 .027 |
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O121 .991 .210 .784 .5 .048 |
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O221 .126 .317 .899 .5 .023 |
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O321 .958 .371 .971 .5 .020 |
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O421 .028 .166 .036 .5 .042 |
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S1 .841 .535 .546 .025 |
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O11 .861 .398 .591 .035 |
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O21 .913 .613 .632 .059 |
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O31 .744 .579 .589 .027 |
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O41 .857 .571 .407 .074 |
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S11 .853 -.032 .579 .016 |
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O111 .854 .102 .540 .037 |
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O211 .932 -.081 .680 .058 |
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O311 .755 -.061 .652 .044 |
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O411 .877 -.103 .436 .058 |
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Graphite |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
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Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model |
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_database_code_amcsd 0013978 |
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2.461 2.461 6.708 90 90 120 P6_3mc |
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atom x y z |
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C1 0 0 0 |
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C2 1/3 2/3 .0050 |
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Graphite |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
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Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: gra_crbl33_ch |
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_database_code_amcsd 0013979 |
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4.575 5.304 5.635 90 90 90 Cmma |
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atom x y z |
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C1 0 .1104 .2371 |
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C2 .25 0 .1275 |
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Graphite |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
|
Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: gra_crbl33_bo |
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_database_code_amcsd 0013980 |
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4.525 5.334 5.925 90 90 90 Cmmm |
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atom x y z |
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C1 0 .1382 .2303 |
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C2 .25 0 .1230 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Graphite |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
|
Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: gra_crbl43_ch |
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_database_code_amcsd 0013981 |
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4.700 5.978 4.448 90 90 90 Pcca |
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atom x y z |
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C1 .3613 .2469 .1589 |
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C2 .1614 .1297 .3357 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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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_bo |
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_database_code_amcsd 0013982 |
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4.048 4.885 6.495 90 90 90 Pban |
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atom x y z |
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C1 .0460 .1352 .2528 |
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C2 .3379 .1653 .1417 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Diamond |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
|
Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: diam_cr43_ch |
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_database_code_amcsd 0013983 |
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4.964 5.163 4.387 90 90 90 Cmma |
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atom x y z |
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C1 0 .0855 .3443 |
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C2 .25 0 .1699 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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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 |
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to diamond phase transition |
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Note: mathematical model, phase: diam_cr43_bo |
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_database_code_amcsd 0013984 |
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4.870 5.565 4.406 90 90 90 Cmmm |
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atom x y z |
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C1 0 .1420 .3260 |
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C2 .25 0 .1704 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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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 |
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Note: mathematical model, phase: diam_cr44_ch |
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_database_code_amcsd 0013985 |
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4.127 4.937 4.819 90 90 90 Pban |
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atom x y z |
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C1 .0257 .1387 .3376 |
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C2 .3312 .1644 .1871 |
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|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
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|
Diamond |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
|
Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: diam_cr44_ch |
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_database_code_amcsd 0013986 |
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4.591 4.591 4.591 90 90 90 Ia3 |
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atom x y z |
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C .1625 .1625 .1625 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
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|
Diamond |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
|
Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: diam_cr44_ch*; optimized without |
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VDW terms |
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_database_code_amcsd 0013987 |
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4.261 4.261 4.261 90 90 90 Ia3 |
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atom x y z |
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C .1567 .1567 .1567 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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BC-8 |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
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Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: BC-8 |
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_database_code_amcsd 0013988 |
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4.293 4.293 4.293 90 90 90 Ia3 |
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atom x y z |
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C .1464 .1464 .1464 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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Supercubane |
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Fayos J |
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Journal of Solid State Chemistry 148 (1999) 278-285 |
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Possible 3D carbon structures as progressive intermediates in graphite |
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to diamond phase transition |
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Note: mathematical model, phase: supercubane |
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_database_code_amcsd 0013989 |
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4.28 4.28 4.28 90 90 90 Im3 |
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atom x y z |
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C .1666 .1666 .1666 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
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to diamond phase transition |
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Note: mathematical model, phase: diamond(hex) |
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_database_code_amcsd 0013990 |
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2.52 2.52 4.12 90 90 120 P6_3/mmc |
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atom x y z |
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C 1/3 2/3 .0625 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
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to diamond phase transition |
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Note: mathematical model, phase: diamond(cub) |
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_database_code_amcsd 0013991 |
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3.567 3.567 3.567 90 90 90 Fd-3m |
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atom x y z |
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C 0 0 0 |
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| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
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