|
Dolomite |
 |
Reeder R J, Wenk H R |
 |
American Mineralogist 68 (1983) 769-776 |
|
Structure refinements of some thermally disordered dolomites |
|
sample EU |
|
_database_code_amcsd 0000904 |
|
4.8038 4.8038 16.006 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .999 .00985 .00985 .00060 .004925 0 0 |
|
Mg1 0 0 0 .001 .00985 .00985 .00060 .004925 0 0 |
|
Ca2 0 0 .5 .002 .00724 .00724 .00056 .00362 0 0 |
|
Mg2 0 0 .5 .998 .00724 .00724 .00056 .00362 0 0 |
|
C 0 0 .24266 .00801 .00801 .00059 .004005 0 0 |
|
O .24762 -.03535 .24406 .00839 .01400 .00107 .00628 -.00034 -.00094 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Wenk H R |
|
American Mineralogist 68 (1983) 769-776 |
|
Structure refinements of some thermally disordered dolomites |
|
sample DO - 1050 |
|
_database_code_amcsd 0000905 |
|
4.805 4.805 16.015 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .926 .01620 .01620 .00106 .00810 0 0 |
|
Mg1 0 0 0 .074 .01620 .01620 .00106 .00810 0 0 |
|
Ca2 0 0 .5 .076 .01438 .01438 .00110 .00719 0 0 |
|
Mg2 0 0 .5 .924 .01439 .01439 .00110 .00719 0 0 |
|
C 0 0 .2436 .01439 .01439 .00102 .00719 0 0 |
|
O .2483 -.0309 .24475 .01682 .02182 .00165 .01061 -.00048 -.00035 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Wenk H R |
|
American Mineralogist 68 (1983) 769-776 |
|
Structure refinements of some thermally disordered dolomites |
|
sample DO - 1100 |
|
_database_code_amcsd 0000906 |
|
4.805 4.805 16.022 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca1 0 0 0 .877 .01414 .01414 .00101 .00707 0 0 |
|
Mg1 0 0 0 .123 .01414 .01414 .00101 .00707 0 0 |
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Ca2 0 0 .5 .124 .01176 .01176 .00104 .00588 0 0 |
|
Mg2 0 0 .5 .876 .01175 .01176 .00104 .00588 0 0 |
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C 0 0 .2442 .01594 .01594 .00092 .00797 0 0 |
|
O .2516 -.0277 .24514 .01731 .02555 .00178 .01305 -.00011 -.00012 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Calcite |
|
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 0000984 |
|
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) |
|
Ca 0 0 0 .0122 .0122 .00085 .0061 0 0 |
|
C 0 0 .25 .012 .012 .0008 .006 0 0 |
|
O .2567 0 .25 .0142 .0256 .00159 .0128 -.0011 -.0022 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
_database_code_amcsd 0000985 |
|
4.984 4.984 17.121 90 90 120 R-3c |
|
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 .0171 .0171 .00111 .00855 0 0 |
|
C 0 0 .25 .0159 .0159 .00101 .00795 0 0 |
|
O .2562 0 .25 .0195 .0376 .00221 .0188 -.00165 -.0033 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
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 |
|
_database_code_amcsd 0000986 |
|
4.980 4.980 17.224 90 90 120 R-3c |
|
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 .0269 .0269 .0023 .01345 0 0 |
|
C 0 0 .25 .023 .023 .0022 .0115 0 0 |
|
O .2558 0 .25 .031 .058 .0041 .029 -.00255 -.0051 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
_database_code_amcsd 0000987 |
|
4.978 4.978 17.354 90 90 120 R-3c |
|
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 .0382 .0382 .00243 .0191 0 0 |
|
C 0 0 .25 .0356 .0356 .0021 .0178 0 0 |
|
O .2547 0 .25 .043 .079 .0050 .0395 -.00395 -.0079 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
_database_code_amcsd 0000988 |
|
4.978 4.978 17.462 90 90 120 R-3c |
|
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 .0464 .0464 .00306 .0232 0 0 |
|
C 0 0 .25 .042 .042 .0023 .021 0 0 |
|
O .2528 0 .25 .055 .110 .0060 .055 -.00495 -.0099 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
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 |
|
Note: B33 of Ca has been altered from the reported value |
|
_database_code_amcsd 0000989 |
|
4.976 4.976 17.488 90 90 120 R-3c |
|
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 .0512 .0512 .00299 .0256 0 0 |
|
C 0 0 .25 .039 .039 .0032 .0195 0 0 |
|
O .2530 0 .25 .063 .131 .0061 .0655 -.00565 -.0113 |
|
|
| Download AMC data (View Text File)
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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 = 24 C |
|
_database_code_amcsd 0000990 |
|
4.635 4.635 15.019 90 90 120 R-3c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0059 .0059 .00056 .00295 0 0 |
|
C 0 0 .25 .0071 .0071 .0005 .00355 0 0 |
|
O .2778 0 .25 .0058 .0091 .00082 .00455 -.00015 -.0003 |
|
|
| Download AMC data (View Text File)
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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 = 200 C |
|
_database_code_amcsd 0000991 |
|
4.639 4.639 15.065 90 90 120 R-3c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0087 .0087 .00080 .00435 0 0 |
|
C 0 0 .25 .0089 .0089 .00065 .00445 0 0 |
|
O .2775 0 .25 .0081 .0121 .00109 .00605 -.0002 -.0004 |
|
|
| Download AMC data (View Text File)
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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 |
|
4.642 4.642 15.096 90 90 120 R-3c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0107 .0107 .00099 .00535 0 0 |
|
C 0 0 .25 .0104 .0104 .00076 .0052 0 0 |
|
O .2772 0 .25 .0097 .0144 .00132 .0072 -.0003 -.0006 |
|
|
| 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 |
|
4.646 4.646 15.139 90 90 120 R-3c |
|
atom x y z B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Mg 0 0 0 .0134 .0134 .00120 .0067 0 0 |
|
C 0 0 .25 .0121 .0121 .00090 .00605 0 0 |
|
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 |
|
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) |
|
Mg 0 0 0 .0158 .0158 .00154 .0079 0 0 |
|
C 0 0 .25 .01360 .01360 .00118 .00680 0 0 |
|
O .2764 0 .25 .0138 .0202 .00202 .0101 -.0004 -.0008 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Huntite |
|
Dollase W A, Reeder R J |
|
American Mineralogist 71 (1986) 163-166 |
|
Crystal structure refinement of huntite, CaMg3(CO3)4, with X-ray powder data |
|
_database_code_amcsd 0001006 |
|
9.5027 9.5027 7.8212 90 90 120 R32 |
|
atom x y z Biso |
|
Ca 0 0 0 .94 |
|
Mg .5443 0 0 .94 |
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C1 0 0 .5 .94 |
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C2 .4535 0 .5 .94 |
|
O1 .8663 0 .5 .94 |
|
O2 .5895 0 .5 .94 |
|
O3 .4569 .1355 .5161 .94 |
|
|
| Download AMC data (View Text File)
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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 |
|
4.8069 4.8069 16.002 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 .0111 .0111 .00076 .00555 0 0 |
|
Mg 0 0 .5 .0081 .0081 .00074 .00405 0 0 |
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C 0 0 .24289 .0098 .0098 .00069 .0049 0 0 |
|
O .2480 -.0354 .24393 .0107 .0148 .00118 .0083 -.00059 -.00098 |
|
|
| 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 |
|
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 .0158 .0158 .00102 .0079 0 0 |
|
Mg 0 0 .5 .0114 .0114 .00100 .0057 0 0 |
|
C 0 0 .24295 .0126 .0126 .00089 .0063 0 0 |
|
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 |
|
4.8162 4.8162 16.132 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 .0225 .0225 .00144 .01125 0 0 |
|
Mg 0 0 .5 .0162 .0162 .00143 .0081 0 0 |
|
C 0 0 .24305 .0173 .0173 .00118 .00865 0 0 |
|
O .2457 -.0368 .24416 .0208 .0284 .00230 .0162 -.00139 -.00220 |
|
|
| 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 |
|
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) |
|
Ca 0 0 0 .0303 .0303 .00198 .01515 0 0 |
|
Mg 0 0 .5 .0220 .0220 .00193 .0110 0 0 |
|
C 0 0 .24328 .0220 .0220 .00165 .0110 0 0 |
|
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 |
|
4.8069 4.8069 16.002 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 .0110 .0110 .00076 .0055 0 0 |
|
Mg 0 0 .5 .0080 .0080 .00073 .0040 0 0 |
|
C 0 0 .24293 .0084 .0084 .00074 .0042 0 0 |
|
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 |
|
Mg 0 0 .5 .0113 .0113 .00100 .00565 0 0 |
|
C 0 0 .24298 .01132 .01132 .00094 .00566 0 0 |
|
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 |
|
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 |
|
Mg 0 0 .5 .0161 .0161 .00143 .00805 0 0 |
|
C 0 0 .24305 .0158 .0158 .00124 .0079 0 0 |
|
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) |
|
Ca 0 0 0 .0303 .0303 .00198 .01515 0 0 |
|
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)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Reeder R J, Dollase W A |
|
American Mineralogist 74 (1989) 1159-1167 |
|
Structural variation in the dolomite-ankerite solid-solution series: An X-ray, |
|
Mossbauer, and TEM study |
|
sample BM 1931-294 |
|
_database_code_amcsd 0001272 |
|
4.8116 4.8116 16.0421 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaA 0 0 0 .944 0.0099 0.0099 .00068 .00495 0 0 |
|
FeA 0 0 0 .056 0.0099 0.0099 .00068 .00495 0 0 |
|
MgB 0 0 .5 .769 0.0077 0.0077 .00068 .00385 0 0 |
|
FeB 0 0 .5 .178 0.0077 0.0077 .00068 .00385 0 0 |
|
CaB 0 0 .5 .053 0.0077 0.0077 .00068 .00385 0 0 |
|
C 0 0 .24300 0.0080 0.0080 .00069 .0040 0 0 |
|
O .2485 -.0336 .24426 0.0100 0.0141 .00114 .0080 -.00065 -.00099 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Reeder R J, Dollase W A |
|
American Mineralogist 74 (1989) 1159-1167 |
|
Structural variation in the dolomite-ankerite solid-solution series: An X-ray, |
|
Mossbauer, and TEM study |
|
sample AMNH 6376 |
|
_database_code_amcsd 0001273 |
|
4.8240 4.8240 16.1217 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaA 0 0 0 .998 0.0105 0.0105 .00067 .00525 0 0 |
|
FeA 0 0 0 .002 0.0105 0.0105 .00067 .00525 0 0 |
|
MgB 0 0 .5 .451 0.0078 0.0078 .00062 .0039 0 0 |
|
FeB 0 0 .5 .540 0.0078 0.0078 .00062 .0039 0 0 |
|
CaB 0 0 .5 .009 0.0078 0.0078 .00062 .0039 0 0 |
|
C 0 0 .24360 0.0099 0.0099 .00070 .00495 0 0 |
|
O .2498 -.0300 .24471 0.0098 0.0159 .00123 0.0073 -.00024 -.00101 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Reeder R J, Dollase W A |
|
American Mineralogist 74 (1989) 1159-1167 |
|
Structural variation in the dolomite-ankerite solid-solution series: An X-ray, |
|
Mossbauer, and TEM study |
|
sample AMNH 8059 |
|
_database_code_amcsd 0001274 |
|
4.8312 4.8312 16.1663 90 90 120 R-3 |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
CaA 0 0 0 .978 .01095 .01095 .000663 .005475 0 0 |
|
FeA 0 0 0 .022 .01095 .01095 .000663 .005475 0 0 |
|
MgB 0 0 .5 .273 .00804 .00804 .000633 .00402 0 0 |
|
FeB 0 0 .5 .708 .00804 .00804 .000633 .00402 0 0 |
|
CaB 0 0 .5 .019 .00804 .00804 .000633 .00402 0 0 |
|
C 0 0 .24395 0.0098 0.0098 0.00070 .0049 0 0 |
|
O .25045 -.02842 .24496 0.0114 0.0161 0.00122 .0089 -.00076 -.00106 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Calcite |
|
Paquette J, Reeder R J |
|
American Mineralogist 75 (1990) 1151-1158 |
|
Single-crystal X-ray structure refinements of two biogenic magnesian calcite |
|
crystals |
|
sample LS |
|
_database_code_amcsd 0001327 |
|
4.9673 4.9673 16.9631 90 90 120 R-32/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 0 0 .936 .0161 .0161 .00098 .00805 0 0 |
|
Mg 0 0 0 .064 .0161 .0161 .00098 .00805 0 0 |
|
C 0 0 .25 .0137 .0137 .00118 .00685 0 0 |
|
O .2575 0 .25 .0181 .0358 .00210 .0179 -.0012 -.0024 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Calcite |
|
Paquette J, Reeder R J |
|
American Mineralogist 75 (1990) 1151-1158 |
|
Single-crystal X-ray structure refinements of two biogenic magnesian calcite |
|
crystals |
|
sample LB |
|
_database_code_amcsd 0001328 |
|
4.9382 4.9382 16.832 90 90 120 R-32/c |
|
atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
|
Ca 0 0 0 .871 .0190 .0190 .00131 .0095 0 0 |
|
Mg 0 0 0 .129 .0190 .0190 .00131 .0095 0 0 |
|
C 0 0 .25 .0171 .0171 .00147 .00855 0 0 |
|
O .2587 0 .25 .0223 .044 .00259 .022 -.0009 -.0018 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 0.00 GPa |
|
_database_code_amcsd 0001449 |
|
4.8360 4.8360 16.186 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.10 |
|
MgB 0 0 .5 .273 0.36 |
|
FeB 0 0 .5 .676 0.36 |
|
MnB 0 0 .5 .054 0.36 |
|
C 0 0 .2443 0.88 |
|
O .2511 -.0289 .2450 1.10 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 1.90 GPa |
|
_database_code_amcsd 0001450 |
|
4.8163 4.8163 15.992 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.26 |
|
MgB 0 0 .5 .273 0.34 |
|
FeB 0 0 .5 .676 0.34 |
|
MnB 0 0 .5 .054 0.34 |
|
C 0 0 .2432 0.95 |
|
O .2519 -.0292 .2455 1.17 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 2.97 GPa |
|
_database_code_amcsd 0001451 |
|
4.8070 4.8070 15.881 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 0.96 |
|
MgB 0 0 .5 .273 0.83 |
|
FeB 0 0 .5 .676 0.83 |
|
MnB 0 0 .5 .054 0.83 |
|
C 0 0 .2444 0.84 |
|
O .2523 -.0291 .2452 1.03 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Ankerite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 4.00 GPa |
|
_database_code_amcsd 0001452 |
|
4.7990 4.7990 15.792 90 90 120 R-3 |
|
atom x y z occ Biso |
|
CaA 0 0 0 .997 1.00 |
|
MgB 0 0 .5 .273 0.66 |
|
FeB 0 0 .5 .676 0.66 |
|
MnB 0 0 .5 .054 0.66 |
|
C 0 0 .2441 0.89 |
|
O .2520 -.0290 .2453 1.04 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 0.00 GPa |
|
_database_code_amcsd 0001453 |
|
4.8064 4.8064 16.006 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.71 |
|
MgB 0 0 .5 0.50 |
|
C 0 0 .2431 0.73 |
|
O .2482 -.0357 .2440 0.84 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 1.50 GPa |
|
_database_code_amcsd 0001454 |
|
4.7910 4.7910 15.856 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.79 |
|
MgB 0 0 .5 0.46 |
|
C 0 0 .2434 0.87 |
|
O .2485 -.0355 .2443 0.93 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 2.90 GPa |
|
_database_code_amcsd 0001455 |
|
4.7777 4.7777 15.730 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.88 |
|
MgB 0 0 .5 0.50 |
|
C 0 0 .2426 0.68 |
|
O .2488 -.0359 .2442 0.93 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 3.70 GPa |
|
_database_code_amcsd 0001456 |
|
4.7703 4.7703 15.653 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.84 |
|
MgB 0 0 .5 0.42 |
|
C 0 0 .2416 0.47 |
|
O .2496 -.0359 .2443 0.79 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Dolomite |
|
Ross N L, Reeder R J |
|
American Mineralogist 77 (1992) 412-421 |
|
High-pressure structural study of dolomite and ankerite |
|
P = 4.69 GPa |
|
_database_code_amcsd 0001457 |
|
4.7636 4.7636 15.582 90 90 120 R-3 |
|
atom x y z Biso |
|
CaA 0 0 0 0.76 |
|
MgB 0 0 .5 0.46 |
|
C 0 0 .2439 0.65 |
|
O .2496 -.0359 .2443 0.82 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Aenigmatite |
|
Gasparik T, Parise J B, Reeder R J, Young V G, Wilford W S |
|
American Mineralogist 84 (1999) 257-266 |
|
Composition, stability, and structure of a new member of the aenigmatite group, |
|
Na2Mg4+xFe2-2xSi6+xO20, synthesized at 13-14 GPa |
|
_database_code_amcsd 0002100 |
|
10.328 10.724 8.805 105.15 96.85 125.47 P-1 |
|
atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
|
Mg1 0 0 .5 .689 .012 .009 .015 .008 -.003 -.001 |
|
Si1 0 0 .5 .060 .012 .009 .015 .008 -.003 -.001 |
|
Fe1 0 0 .5 .251 .012 .009 .015 .008 -.003 -.001 |
|
Mg2 0 .5 0 .646 .010 .013 .014 .005 .004 .000 |
|
Si2 0 .5 0 .056 .010 .013 .014 .005 .004 .000 |
|
Fe2 0 .5 0 .298 .010 .013 .014 .005 .004 .000 |
|
Mg3 .3139 .8489 .1780 .699 .012 .011 .010 .008 .005 .005 |
|
Si3 .3139 .8489 .1780 .061 .012 .011 .010 .008 .005 .005 |
|
Fe3 .3139 .8489 .1780 .240 .012 .011 .010 .008 .005 .005 |
|
Mg4 .7687 .8191 .1508 .724 .008 .008 .007 .005 .002 .002 |
|
Si4 .7687 .8191 .1508 .063 .008 .008 .007 .005 .002 .002 |
|
Fe4 .7687 .8191 .1508 .213 .008 .008 .007 .005 .002 .002 |
|
Mg5 .0949 .9394 .0559 .765 .009 .015 .013 .007 .006 .007 |
|
Si5 .0949 .9394 .0559 .066 .009 .015 .013 .007 .006 .007 |
|
Fe5 .0949 .9394 .0559 .169 .009 .015 .013 .007 .006 .007 |
|
Mg6 .5959 .9422 .0646 .728 .009 .011 .007 .006 .005 .005 |
|
Si6 .5959 .9422 .0646 .063 .009 .011 .007 .006 .005 .005 |
|
Fe6 .5959 .9422 .0646 .209 .009 .011 .007 .006 .005 .005 |
|
Mg7 .9920 .7350 .2649 .742 .007 .007 .008 .005 .000 .000 |
|
Si7 .9920 .7350 .2649 .064 .007 .007 .008 .005 .000 .000 |
|
Fe7 .9920 .7350 .2649 .194 .007 .007 .008 .005 .000 .000 |
|
Si1 .4767 .2328 .3320 .008 .010 .004 .006 .003 .004 |
|
Si2 .9836 .2339 .3451 .009 .011 .008 .007 .004 .006 |
|
Si3 .7910 .3428 .2402 .007 .011 .003 .006 .003 .003 |
|
Si4 .2793 .3399 .2254 .007 .008 .004 .005 .003 .003 |
|
Si5 .6497 .9493 .4436 .008 .006 .008 .004 .003 .004 |
|
Si6 .3549 .5602 .0458 .008 .005 .007 .004 .002 .002 |
|
Na1 .2093 .6344 .3911 .013 .011 .014 .006 .001 .005 |
|
Na2 .6621 .6118 .3698 .011 .014 .020 .008 .006 .010 |
|
O1 .3555 .0650 .1628 .007 .009 .010 .005 .006 .007 |
|
O2 .8600 .0659 .1743 .007 .011 .016 .007 .004 .007 |
|
O3 .5595 .9605 .2915 .006 .012 .008 .005 .000 .004 |
|
O4 .0255 .9357 .2693 .024 .030 .010 .020 .000 .003 |
|
O5 .2314 .8718 .3902 .010 .004 .006 .006 .002 .001 |
|
O6 .7486 .8827 .3901 .010 .005 .011 .005 .003 .004 |
|
O7 .4926 .1955 .4984 .007 .013 .009 .006 .005 .005 |
|
O8 .9556 .7774 .4830 .011 .014 .017 .005 -.002 .009 |
|
O9 .8970 .3218 .3701 .013 .014 .012 .010 .004 .001 |
|
O10 .4029 .3363 .3533 .009 .009 .007 .006 .005 .003 |
|
O11 .6588 .1729 .0694 .011 .005 .005 .004 .001 -.002 |
|
O12 .1538 .1675 .0617 .011 .005 .006 .003 .000 -.002 |
|
O13 .5289 .7104 .0353 .013 .006 .007 .006 .004 .001 |
|
O14 .0605 .7288 .0654 .006 .011 .025 .007 .001 .004 |
|
O15 .2426 .6133 .1125 .008 .010 .007 .007 -.001 .000 |
|
O16 .7512 .6099 .1283 .013 .007 .014 .003 .004 -.002 |
|
O17 .4034 .5015 .1889 .008 .005 .009 .003 .004 .002 |
|
O18 .9347 .5112 .2243 .007 .018 .011 .007 .003 .010 |
|
O19 .1664 .3696 .3195 .007 .004 .013 .002 .005 .003 |
|
O20 .6738 .3666 .3372 .005 .007 .005 .002 .003 .000 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylapatite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As0 |
|
Locality: synthetic |
|
_database_code_amcsd 0004924 |
|
9.4212 9.4212 6.8927 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00097 .542 |
|
Ca2 .24642 .99283 .25 .542 |
|
P .39717 .36792 .25 .542 |
|
O1 .32694 .48259 .25 .542 |
|
O2 .58687 .46621 .25 .542 |
|
O3 .34163 .25520 .06978 .542 |
|
OH4 0 0 .1978 .5 .542 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylapatite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As11 |
|
Locality: synthetic |
|
_database_code_amcsd 0004925 |
|
9.4655 9.4655 6.9068 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00130 .744 |
|
Ca2 .24660 .99367 .25 .744 |
|
As .39655 .36850 .25 .1101 .744 |
|
P .39655 .36850 .25 .8899 .744 |
|
O1 .32514 .48279 .25 .744 |
|
O2 .58587 .46366 .25 .744 |
|
O3 .34162 .25584 .06850 .744 |
|
OH4 0 0 .6939 .5 .744 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylapatite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As24 |
|
Locality: synthetic |
|
_database_code_amcsd 0004926 |
|
9.5075 9.5075 6.9187 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00150 .826 |
|
Ca2 .24615 .99407 .25 .826 |
|
As .39641 .36822 .25 .2423 .826 |
|
P .39641 .36822 .25 .7577 .826 |
|
O1 .32208 .48537 .25 .826 |
|
O2 .58686 .46258 .25 .826 |
|
O3 .34056 .25558 .06641 .826 |
|
OH4 0 0 .6946 .5 .826 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Hydroxylapatite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As43 |
|
Locality: synthetic |
|
_database_code_amcsd 0004927 |
|
9.5640 9.5640 6.9360 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00332 1.033 |
|
Ca2 .24560 .99521 .25 1.033 |
|
As .39666 .36810 .25 .4325 1.033 |
|
P .39666 .36810 .25 .5675 1.033 |
|
O1 .31891 .48632 .25 1.033 |
|
O2 .59069 .46372 .25 1.033 |
|
O3 .34097 .25623 .06362 1.033 |
|
OH4 0 0 .6929 .5 1.033 |
|
|
| Download AMC data (View Text File)
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View JMOL 3-D Structure
|
| |
|
Johnbaumite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As66 |
|
Locality: synthetic |
|
_database_code_amcsd 0004928 |
|
9.6311 9.6311 6.9556 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00361 .938 |
|
Ca2 .24578 .99645 .25 .938 |
|
As .39679 .36873 .25 .6573 .938 |
|
P .39679 .36873 .25 .3427 .938 |
|
O1 .31574 .48814 .25 .938 |
|
O2 .59280 .46464 .25 .938 |
|
O3 .33820 .25264 .05984 .938 |
|
OH4 0 0 .6955 .5 .938 |
|
|
| Download AMC data (View Text File)
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Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Johnbaumite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As80 |
|
Locality: synthetic |
|
_database_code_amcsd 0004929 |
|
9.6758 9.6758 6.9732 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00330 .765 |
|
Ca2 .24625 .99780 .25 .765 |
|
As .39681 .36909 .25 .8015 .765 |
|
P .39681 .36909 .25 .1985 .765 |
|
O1 .31603 .48819 .25 .765 |
|
O2 .59366 .46606 .25 .765 |
|
O3 .33941 .25085 .05944 .765 |
|
OH4 0 0 .6971 .5 .765 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
Download diffraction data (View Text File)
View JMOL 3-D Structure
|
| |
|
Johnbaumite |
|
Lee Y J, Stephens P W, Tang Y, Li W, Phillips B L, Parise J B, Reeder R J |
| |
American Mineralogist 94 (2009) 666-675 |
|
Arsenate substitution in hydroxylapatite: Structural characterization of the |
|
Ca5(PxAs1-xO4)3OH solid solution |
|
Sample: As100 |
|
Locality: synthetic |
|
_database_code_amcsd 0004930 |
|
9.7156 9.7156 6.9857 90 90 120 P6_3/m |
|
atom x y z occ Biso |
|
Ca1 1/3 2/3 .00267 1.271 |
|
Ca2 .24746 .99831 .25 1.271 |
|
As .39816 .37008 .25 1.271 |
|
O1 .31975 .49033 .25 1.271 |
|
O2 .59742 .46823 .25 1.271 |
|
O3 .33588 .24509 .05623 1.271 |
|
OH4 0 0 .1919 .5 1.271 |
|
|
| Download AMC data (View Text File)
Download CIF data (View Text File)
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View JMOL 3-D Structure
|
| |
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