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Calcite |
 |
Markgraf S A, Reeder R J |
 |
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
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Sample: T = 24 C |
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_database_code_amcsd 0000984 |
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4.988 4.988 17.061 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0122 .0122 .00085 .0061 0 0 |
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C 0 0 .25 .012 .012 .0008 .006 0 0 |
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O .2567 0 .25 .0142 .0256 .00159 .0128 -.0011 -.0022 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Calcite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 200 C |
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_database_code_amcsd 0000985 |
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4.984 4.984 17.121 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0171 .0171 .00111 .00855 0 0 |
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C 0 0 .25 .0159 .0159 .00101 .00795 0 0 |
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O .2562 0 .25 .0195 .0376 .00221 .0188 -.00165 -.0033 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Calcite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 400 C |
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_database_code_amcsd 0000986 |
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4.980 4.980 17.224 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0269 .0269 .0023 .01345 0 0 |
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C 0 0 .25 .023 .023 .0022 .0115 0 0 |
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O .2558 0 .25 .031 .058 .0041 .029 -.00255 -.0051 |
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| Download AMC data (View Text File)
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View JMOL 3-D Structure
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| |
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Calcite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 600 C |
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_database_code_amcsd 0000987 |
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4.978 4.978 17.354 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0382 .0382 .00243 .0191 0 0 |
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C 0 0 .25 .0356 .0356 .0021 .0178 0 0 |
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O .2547 0 .25 .043 .079 .0050 .0395 -.00395 -.0079 |
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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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| |
|
Calcite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 750 C |
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_database_code_amcsd 0000988 |
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4.978 4.978 17.462 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0464 .0464 .00306 .0232 0 0 |
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C 0 0 .25 .042 .042 .0023 .021 0 0 |
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O .2528 0 .25 .055 .110 .0060 .055 -.00495 -.0099 |
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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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| |
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Calcite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 800 C |
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Note: B33 of Ca has been altered from the reported value |
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_database_code_amcsd 0000989 |
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4.976 4.976 17.488 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0512 .0512 .00299 .0256 0 0 |
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C 0 0 .25 .039 .039 .0032 .0195 0 0 |
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O .2530 0 .25 .063 .131 .0061 .0655 -.00565 -.0113 |
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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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| |
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Magnesite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 24 C |
|
_database_code_amcsd 0000990 |
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4.635 4.635 15.019 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .0059 .0059 .00056 .00295 0 0 |
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C 0 0 .25 .0071 .0071 .0005 .00355 0 0 |
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O .2778 0 .25 .0058 .0091 .00082 .00455 -.00015 -.0003 |
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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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Magnesite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 200 C |
|
_database_code_amcsd 0000991 |
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4.639 4.639 15.065 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .0087 .0087 .00080 .00435 0 0 |
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C 0 0 .25 .0089 .0089 .00065 .00445 0 0 |
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O .2775 0 .25 .0081 .0121 .00109 .00605 -.0002 -.0004 |
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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
|
| |
|
Magnesite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 300 C |
|
_database_code_amcsd 0000992 |
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4.642 4.642 15.096 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .0107 .0107 .00099 .00535 0 0 |
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C 0 0 .25 .0104 .0104 .00076 .0052 0 0 |
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O .2772 0 .25 .0097 .0144 .00132 .0072 -.0003 -.0006 |
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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
|
| |
|
Magnesite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 400 C |
|
_database_code_amcsd 0000993 |
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4.646 4.646 15.139 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .0134 .0134 .00120 .0067 0 0 |
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C 0 0 .25 .0121 .0121 .00090 .00605 0 0 |
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O .2767 0 .25 .0122 .0175 .00160 .00875 -.00035 -.0007 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Magnesite |
|
Markgraf S A, Reeder R J |
|
American Mineralogist 70 (1985) 590-600 |
|
High-temperature structure refinements of calcite and magnesite |
|
Sample: T = 500 C |
|
_database_code_amcsd 0000994 |
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4.650 4.650 15.186 90 90 120 R-3c |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mg 0 0 0 .0158 .0158 .00154 .0079 0 0 |
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C 0 0 .25 .01360 .01360 .00118 .00680 0 0 |
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O .2764 0 .25 .0138 .0202 .00202 .0101 -.0004 -.0008 |
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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
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Anisotropic refinement, Temperature = 24 deg C |
|
_database_code_amcsd 0001026 |
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4.8069 4.8069 16.002 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0111 .0111 .00076 .00555 0 0 |
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Mg 0 0 .5 .0081 .0081 .00074 .00405 0 0 |
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C 0 0 .24289 .0098 .0098 .00069 .0049 0 0 |
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O .2480 -.0354 .24393 .0107 .0148 .00118 .0083 -.00059 -.00098 |
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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
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Anisotropic refinement, Temperature = 200 deg C |
|
_database_code_amcsd 0001027 |
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4.8104 4.8104 16.055 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0158 .0158 .00102 .0079 0 0 |
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Mg 0 0 .5 .0114 .0114 .00100 .0057 0 0 |
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C 0 0 .24295 .0126 .0126 .00089 .0063 0 0 |
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O .2470 -.0361 .24401 .0148 .0205 .00161 .0117 -.00094 -.00146 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Anisotropic refinement, Temperature = 400 deg C |
|
_database_code_amcsd 0001028 |
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4.8162 4.8162 16.132 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0225 .0225 .00144 .01125 0 0 |
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Mg 0 0 .5 .0162 .0162 .00143 .0081 0 0 |
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C 0 0 .24305 .0173 .0173 .00118 .00865 0 0 |
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O .2457 -.0368 .24416 .0208 .0284 .00230 .0162 -.00139 -.00220 |
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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
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Anisotropic refinement, Temperature = 600 deg C |
|
_database_code_amcsd 0001029 |
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4.8228 4.8228 16.227 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0303 .0303 .00198 .01515 0 0 |
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Mg 0 0 .5 .0220 .0220 .00193 .0110 0 0 |
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C 0 0 .24328 .0220 .0220 .00165 .0110 0 0 |
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O .2447 -.0374 .24430 .0278 .0380 .00315 .0217 -.00193 -.00293 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Rigid-body refinement, Temperature = 24 deg C |
|
_database_code_amcsd 0001030 |
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4.8069 4.8069 16.002 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0110 .0110 .00076 .0055 0 0 |
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Mg 0 0 .5 .0080 .0080 .00073 .0040 0 0 |
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C 0 0 .24293 .0084 .0084 .00074 .0042 0 0 |
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O .2479 -.0355 .24392 .0107 .0148 .00117 .0080 -.00057 -.00096 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Rigid-body refinement, Temperature = 200 deg C |
|
_database_code_amcsd 0001031 |
|
4.8104 4.8104 16.055 90 90 120 R-3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 0 0 .0157 .0157 .00102 .00785 0 0 |
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Mg 0 0 .5 .0113 .0113 .00100 .00565 0 0 |
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C 0 0 .24298 .01132 .01132 .00094 .00566 0 0 |
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O .2469 -.0361 .24400 .0147 .0205 .00160 .0112 -.00092 -.00144 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Rigid-body refinement, Temperature = 400 deg C |
|
_database_code_amcsd 0001032 |
|
4.8162 4.8162 16.132 90 90 120 R-3 |
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atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 0 0 .0225 .0225 .00144 .01125 0 0 |
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Mg 0 0 .5 .0161 .0161 .00143 .00805 0 0 |
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C 0 0 .24305 .0158 .0158 .00124 .0079 0 0 |
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O .2456 -.0369 .24415 .0205 .0284 .00229 .0155 -.00136 -.00216 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Markgraf S A |
|
American Mineralogist 71 (1986) 795-804 |
|
High-temperature crystal chemistry of dolomite |
|
Sample: Rigid-body refinement, Temperature = 600 deg C |
|
_database_code_amcsd 0001033 |
|
4.8228 4.8228 16.227 90 90 120 R-3 |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Ca 0 0 0 .0303 .0303 .00198 .01515 0 0 |
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Mg 0 0 .5 .0219 .0219 .00194 .01095 0 0 |
|
C 0 0 .24327 .0207 .0207 .00171 .01035 0 0 |
|
O .2446 -.0374 .24430 .0272 .0379 .00313 .0208 -.00188 -.00288 |
|
|
| 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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