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Carbonate-hydroxylapatite |
 |
Fleet M E, Liu X, King P L |
 |
American Mineralogist 89 (2004) 1422-1432 |
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Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
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Sample: xt371 |
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_database_code_amcsd 0003642 |
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9.4803 9.4803 6.8853 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .0021 .0179 |
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Ca2 .99093 .24944 .25 .0222 |
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P .3708 .4014 .25 .943 .0160 |
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O1 .4847 .3313 .25 .0198 |
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O2 .4657 .5856 .25 .0368 |
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O3 .2608 .3459 .0723 .971 .0430 |
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O4 0 0 .25 .36 .025 |
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C 0 0 0 .26 .025 |
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OA11 .028 .998 .662 .105 .025 |
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OA12 .953 .123 .536 .049 .025 |
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OA2 .911 .015 .461 .062 .025 |
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OB3 .359 .435 .472 .034 .025 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Carbonate-hydroxylapatite |
|
Fleet M E, Liu X, King P L |
|
American Mineralogist 89 (2004) 1422-1432 |
|
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
|
Sample: xt373 |
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_database_code_amcsd 0003643 |
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9.4817 9.4817 6.8843 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .00210 .0175 |
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Ca2 .99095 .24961 .25 .0214 |
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P .3709 .4014 .25 .941 .0150 |
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O1 .4847 .3310 .25 .0190 |
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O2 .4658 .5855 .25 .0356 |
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O3 .2605 .3460 .0727 .971 .0412 |
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O4 0 0 .25 .122 .025 |
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C 0 0 0 .22 .025 |
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OA11 .023 .000 .661 .098 .025 |
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OA12 .946 .123 .525 .057 .025 |
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OA2 .925 .021 .455 .065 .025 |
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OB3 .348 .421 .477 .041 .025 |
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|
| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
|
Carbonate-hydroxylapatite |
|
Fleet M E, Liu X, King P L |
|
American Mineralogist 89 (2004) 1422-1432 |
|
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
|
Sample: xt372 |
|
_database_code_amcsd 0003644 |
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9.4234 9.4234 6.8801 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .0017 .0148 |
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Ca2 .99304 .24700 .25 .0137 |
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P .3688 .3988 .25 .976 .0101 |
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O1 .4845 .3289 .25 .0150 |
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O2 .4649 .5866 .25 .0200 |
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O3 .2580 .3432 .0714 .988 .0240 |
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O4 0 0 .1950 .5 .023 |
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H 0 0 .053 .72 .023 |
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OB3 .36 .43 .47 .014 .025 |
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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 (permalink) |
| |
|
Carbonate-hydroxylapatite |
|
Fleet M E, Liu X, King P L |
|
American Mineralogist 89 (2004) 1422-1432 |
|
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
|
Sample: xt374 |
|
_database_code_amcsd 0003645 |
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9.4468 9.4468 6.8806 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .0018 .0156 |
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Ca2 .99268 .24830 .25 .0158 |
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P .3689 .3993 .25 .0130 |
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O1 .4845 .3287 .25 .0151 |
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O2 .4649 .5862 .25 .0234 |
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O3 .2587 .3435 .0710 .0285 |
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O4 0 0 .1949 .5 .035 |
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H 0 0 .53 .65 .035 |
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C 0 0 0 .01 .025 |
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OA12 .944 .126 .527 .012 .025 |
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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 (permalink) |
| |
|
Carbonate-hydroxylapatite |
|
Fleet M E, Liu X, King P L |
|
American Mineralogist 89 (2004) 1422-1432 |
|
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
|
Sample: xt371 |
|
_database_code_amcsd 0003646 |
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9.4803 9.4803 6.8853 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .0021 .0179 |
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Ca2 .99093 .24944 .25 .0222 |
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P .3708 .4014 .25 .943 .0160 |
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O1 .4847 .3313 .25 .0198 |
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O2 .4657 .5856 .25 .0368 |
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O3 .2608 .3459 .0723 .971 .0430 |
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O4 0 0 .25 .36 .025 |
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C 0 0 0 .26 .025 |
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OA11 .028 .998 .662 .105 .025 |
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OA12 .953 .123 .536 .049 .025 |
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OA2 .911 .015 .461 .062 .025 |
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OB3 .359 .435 .472 .034 .025 |
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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 (permalink) |
| |
|
Carbonate-hydroxylapatite |
|
Fleet M E, Liu X, King P L |
|
American Mineralogist 89 (2004) 1422-1432 |
|
Accommodation of the carbonate ion in apatite: An FTIR and X-ray structure study |
|
of crystals synthesized at 2-4 GPa |
|
Sample: xt373 |
|
_database_code_amcsd 0003647 |
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9.4817 9.4817 6.8843 90 90 120 P6_3/m |
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atom x y z occ Uiso |
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Ca1 2/3 1/3 .00210 .0175 |
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Ca2 .99095 .24961 .25 .0214 |
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P .3709 .4014 .25 .941 .0150 |
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O1 .4847 .3310 .25 .0190 |
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O2 .4658 .5855 .25 .0356 |
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O3 .2605 .3460 .0727 .971 .0412 |
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O4 0 0 .25 .122 .025 |
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C 0 0 0 .22 .025 |
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OA11 .023 .000 .661 .098 .025 |
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OA12 .946 .123 .525 .057 .025 |
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OA2 .925 .021 .455 .065 .025 |
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OB3 .348 .421 .477 .041 .025 |
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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 (permalink) |
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Carbon |
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Bucknum M J, Castro E A |
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Journal of Chemical Theory and Computation 2 (2006) 775-781 |
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The carbon allotrope hexagonite and its potential |
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synthesis from cold compression of carbon nanotubes |
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Locality: hypothetical structure |
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_database_code_amcsd 0013020 |
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4.89 4.89 3.88 90 90 120 P6/mmm |
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atom x y z |
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C1 2/3 1/3 .1840 |
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C2 .5 .5 .3400 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure (permalink) |
| |
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Carbon |
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Ownby P D, Yang X, Liu J |
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Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: cubic, 3C structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014065 |
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3.5667 3.5667 3.5667 90 90 90 Fd3m |
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atom x y z |
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C .5 .5 .5 |
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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 (permalink) |
| |
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Carbon |
| |
Ownby P D, Yang X, Liu J |
| |
Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: hexagonal, 2H structure known as lonsdaleite |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014066 |
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2.5221 2.5221 4.1186 90 90 120 P6_3/mmc |
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atom x y z |
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C 1/3 2/3 .06250 |
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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 (permalink) |
| |
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Carbon |
| |
Ownby P D, Yang X, Liu J |
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Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: hexagonal, 4H structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014067 |
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2.5221 2.5221 8.2371 90 90 120 P6_3/mmc |
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atom x y z |
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C1 0 0 .09375 |
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C2 1/3 2/3 .15625 |
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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 (permalink) |
| |
|
Carbon |
| |
Ownby P D, Yang X, Liu J |
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Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: hexagonal, 6H structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014068 |
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2.5221 2.5221 12.3557 90 90 120 P6_3/mmc |
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atom x y z |
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C1 0 0 .18750 |
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C2 1/3 2/3 .52083 |
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C3 1/3 2/3 .64583 |
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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 (permalink) |
| |
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Carbon |
| |
Ownby P D, Yang X, Liu J |
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Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: hexagonal, 8H structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014069 |
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2.5221 2.5221 16.4743 90 90 120 P6_3/mmc |
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atom x y z |
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C1 0 0 .04688 |
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C2 1/3 2/3 .07813 |
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C3 1/3 2/3 .17188 |
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C4 1/3 2/3 .79688 |
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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 (permalink) |
| |
|
Carbon |
| |
Ownby P D, Yang X, Liu J |
| |
Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: rhombohedral, 15R structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014070 |
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2.5221 2.5221 30.8893 90 90 120 R-3m |
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atom x y z |
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C1 0 0 .025 |
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C2 0 0 .1083 |
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C3 0 0 .1583 |
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C4 0 0 .375 |
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C5 0 0 .425 |
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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 (permalink) |
| |
|
Carbon |
| |
Ownby P D, Yang X, Liu J |
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Journal of the American Ceramic Society 75 (1992) 1876-1883 |
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Calculated X-ray diffraction data for diamond polytypes |
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Note: rhombohedral, 21R structure |
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Note: theoretically calculated structure values |
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_database_code_amcsd 0014071 |
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2.5221 2.5221 43.2450 90 90 120 R-3m |
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atom x y z |
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C1 0 0 .01786 |
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C2 0 0 .17262 |
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C3 0 0 .20833 |
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C4 0 0 .26786 |
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C5 0 0 .30357 |
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C6 0 0 .41071 |
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C7 0 0 .44643 |
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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 (permalink) |
| |
|
Carbonate-fluorapatite |
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Perdikatsis B |
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Materials Science Forum 79 (1991) 809-814 |
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X-ray powder diffraction study of francolite by the Rietveld method |
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Locality: Epirus, Greece |
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Sample: T = 26 C |
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Note: Reported structure does not reproduce reported formula or bondlengths |
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_database_code_amcsd 0014385 |
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9.3207 9.3207 6.8947 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca1 1/3 2/3 .0009 .318 .801 |
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Ca2 .2403 .9902 .25 .461 .846 |
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P .3992 .3710 .25 .394 .632 |
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O1 .3295 .4816 .25 .451 .775 |
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O2 .5829 .4643 .25 .493 1.322 |
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O3 .3432 .2601 .0668 2.371 |
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F 0 0 .25 .165 2.339 |
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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 (permalink) |
| |
|
Carbonate-fluorapatite |
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Perdikatsis B |
| |
Materials Science Forum 79 (1991) 809-814 |
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X-ray powder diffraction study of francolite by the Rietveld method |
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Locality: Epirus, Greece |
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Sample: T = 530 C |
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Note: Reported structure does not reproduce reported formula or bondlengths |
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_database_code_amcsd 0014386 |
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9.3230 9.3230 6.8987 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca1 1/3 2/3 .0016 .318 1.137 |
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Ca2 .2403 .9897 .25 .478 .742 |
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P .3999 .3716 .25 .413 .708 |
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O1 .3278 .4825 .25 .461 .773 |
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O2 .5852 .4654 .25 .513 1.792 |
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O3 .3435 .2595 .0677 2.071 |
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F 0 0 .25 .163 1.761 |
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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 (permalink) |
| |
|
Carbonate-fluorapatite |
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Perdikatsis B |
| |
Materials Science Forum 79 (1991) 809-814 |
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X-ray powder diffraction study of francolite by the Rietveld method |
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Locality: Epirus, Greece |
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Sample: T = 750 C |
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Note: Reported structure does not reproduce reported formula or bondlengths |
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_database_code_amcsd 0014387 |
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9.3593 9.3593 6.8919 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca1 1/3 2/3 .0002 .328 1.054 |
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Ca2 .2414 .9914 .25 .484 .817 |
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P .3983 .3689 .25 .454 .973 |
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O1 .3255 .4838 .25 .451 .460 |
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O2 .5870 .4626 .25 .488 1.625 |
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O3 .3420 .2565 .0679 1.649 |
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F 0 0 .25 .171 4.091 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
|
Carbonate-fluorapatite |
|
Perdikatsis B |
| |
Materials Science Forum 79 (1991) 809-814 |
|
X-ray powder diffraction study of francolite by the Rietveld method |
|
Locality: Epirus, Greece |
|
Sample: T = 1200 C |
|
Note: Reported structure does not reproduce reported formula or bondlengths |
|
_database_code_amcsd 0014388 |
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9.3708 9.3708 6.8880 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Ca1 1/3 2/3 .0005 .338 1.194 |
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Ca2 .2410 .9915 .25 .500 .447 |
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P .3983 .3686 .25 .496 .296 |
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O1 .3223 .4828 .25 .492 .420 |
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O2 .5898 .4638 .25 .499 1.405 |
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O3 .3412 .2558 .0695 1.074 |
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F 0 0 .25 .169 4.091 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure (permalink) |
| |
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