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Barite |
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Miyake M, Minato I, Morikawa H, Iwai S I |
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American Mineralogist 63 (1978) 506-510 |
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Crystal structure and sulphate force constants of barite, celesite, and |
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anglesite |
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_database_code_amcsd 0000662 |
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7.157 8.884 5.457 90 90 90 Pbnm |
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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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Ba .1585 .1845 .25 .0042 .0027 .0087 -.0002 0 0 |
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S .1911 .4375 .75 .0037 .0028 .0062 -.0001 0 0 |
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O1 .1060 .5878 .75 .0090 .0043 .0170 .0026 0 0 |
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O2 .0494 .3177 .75 .0039 .0088 .0140 -.0030 0 0 |
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O3 .3114 .4199 .9702 .0054 .0048 .0071 -.0003 -.0012 .0001 |
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Baryte |
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Miyake M, Minato I, Morikawa H, Iwai S I |
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American Mineralogist 63 (1978) 506-510 |
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Crystal structure and sulphate force constants of barite, celesite, and |
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anglesite |
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_database_code_amcsd 0000663 |
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7.157 8.884 5.457 90 90 90 Pbnm |
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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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Ba .1585 .1845 .25 .0042 .0027 .0087 -.0002 0 0 |
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S .1911 .4375 .75 .0037 .0028 .0062 -.0001 0 0 |
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O1 .1060 .5878 .75 .0090 .0043 .0170 .0026 0 0 |
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O2 .0494 .3177 .75 .0039 .0088 .0140 -.0030 0 0 |
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O3 .3114 .4199 .9702 .0054 .0048 .0071 -.0003 -.0012 .0001 |
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Celestine |
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Miyake M, Minato I, Morikawa H, Iwai S I |
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American Mineralogist 63 (1978) 506-510 |
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Crystal structure and sulphate force constants of barite, celestite, and |
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anglesite |
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_database_code_amcsd 0000664 |
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6.870 8.371 5.355 90 90 90 Pbnm |
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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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Sr .1583 .1839 .25 .0034 .0023 .0105 -.0001 0 0 |
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S .1853 .4382 .75 .0020 .0023 .0060 -.0001 0 0 |
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O1 .0930 .5942 .75 .0100 .0027 .0230 .0035 0 0 |
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O2 .0419 .3075 .75 .0048 .0049 .0170 -.0031 0 0 |
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O3 .3108 .4217 .9746 .0051 .0044 .0080 -.0008 -.0028 .0001 |
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Anglesite |
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Miyake M, Minato I, Morikawa H, Iwai S I |
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American Mineralogist 63 (1978) 506-510 |
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Crystal structure and sulphate force constants of barite, celesite, and |
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anglesite |
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_database_code_amcsd 0000665 |
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6.959 8.482 5.398 90 90 90 Pbnm |
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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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Pb .1667 .1879 .25 .0072 .0039 .0166 .0004 0 0 |
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S .1842 .4367 .75 .0035 .0025 .0070 -.0003 0 0 |
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O1 .096 .592 .75 .008 .004 .025 .003 0 0 |
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O2 .043 .306 .75 .005 .004 .027 -.002 0 0 |
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O3 .309 .418 .974 .007 .006 .008 -.001 -.001 -.001 |
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Co2SiO4 |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co03 |
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_database_code_amcsd 0001086 |
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4.760 10.221 5.984 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .208 .0032 .0074 .0060 .0001 -.0006 -.0008 |
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Mg1 0 0 0 .792 .0032 .0074 .0060 .0001 -.0006 -.0008 |
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Co2 .9913 .2771 .25 .053 .0039 .0052 .0063 .0003 0 0 |
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Mg2 .9913 .2771 .25 .947 .0039 .0052 .0063 .0003 0 0 |
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Si .4267 .0942 .25 .0021 .0056 .0053 .0002 0 0 |
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O1 .7660 .0920 .25 .0027 .0069 .0065 -.0001 0 0 |
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O2 .2200 .4470 .25 .0036 .0060 .0074 -.0001 0 0 |
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O3 .2783 .1633 .0331 .0043 .0072 .0072 .0003 -.0006 .0018 |
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Olivine |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co05 |
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_database_code_amcsd 0001087 |
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4.765 10.225 5.986 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .316 .0040 .0063 .0045 -.0002 -.0005 -.0011 |
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Mg1 0 0 0 .684 .0040 .0063 .0045 -.0002 -.0005 -.0011 |
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Co2 .9911 .2770 .25 .085 .0049 .0042 .0054 .0003 0 0 |
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Mg2 .9911 .2770 .25 .915 .0049 .0042 .0054 .0003 0 0 |
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Si .4268 .0944 .25 .0029 .0041 .0043 .0001 0 0 |
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O1 .7666 .0923 .25 .0033 .0072 .0058 .0005 0 0 |
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O2 .2186 .4475 .25 .0053 .0044 .0067 .0001 0 0 |
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O3 .2787 .1635 .0334 .0051 .0068 .0052 .0004 -.0002 .0016 |
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Olivine |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co10 |
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_database_code_amcsd 0001088 |
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4.771 10.245 5.988 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .675 .0043 .0062 .0046 -.0002 -.0005 -.0010 |
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Mg1 0 0 0 .325 .0043 .0062 .0046 -.0002 -.0005 -.0010 |
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Co2 .9909 .2767 .25 .278 .0051 .0043 .0052 .0002 0 0 |
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Mg2 .9909 .2767 .25 .722 .0051 .0043 .0052 .0002 0 0 |
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Si .4274 .0948 .25 .0032 .0044 .0047 .0001 0 0 |
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O1 .7674 .0930 .25 .0042 .0074 .0060 .0006 0 0 |
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O2 .2160 .4477 .25 .0058 .0040 .0066 -.0001 0 0 |
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O3 .2800 .1640 .0337 .0058 .0073 .0054 .0004 -.0004 .0014 |
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Olivine |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co15 |
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_database_code_amcsd 0001089 |
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4.779 10.277 5.995 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .816 .0044 .0061 .0044 .0000 -.0006 -.0011 |
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Mg1 0 0 0 .184 .0044 .0061 .0044 .0000 -.0006 -.0011 |
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Co2 .9909 .2765 .25 .589 .0054 .0042 .0049 .0002 0 0 |
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Mg2 .9909 .2765 .25 .411 .0054 .0042 .0049 .0002 0 0 |
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Si .4278 .0948 .25 .0034 .0042 .0043 .0001 0 0 |
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O1 .7670 .0925 .25 .0040 .0071 .0061 .0003 0 0 |
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O2 .2154 .4481 .25 .0060 .0042 .0070 -.0002 0 0 |
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O3 .2810 .1640 .0335 .0060 .0077 .0054 .0003 -.0004 .0018 |
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Olivine |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co18 |
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_database_code_amcsd 0001090 |
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4.780 10.290 5.997 90 90 90 Pbnm |
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atom x y z occ U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .928 .0036 .0076 .0072 -.0001 -.0006 -.0011 |
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Mg1 0 0 0 .072 .0036 .0076 .0072 -.0001 -.0006 -.0011 |
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Co2 .9911 .2765 .25 .807 .0050 .0060 .0081 -.0001 0 0 |
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Mg2 .9911 .2765 .25 .193 .0050 .0060 .0081 -.0001 0 0 |
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Si .4277 .0948 .25 .0027 .0058 .0072 .0002 0 0 |
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O1 .7665 .0921 .25 .0037 .0096 .0088 -.0003 0 0 |
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O2 .2154 .4483 .25 .0053 .0056 .0104 .0003 0 0 |
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O3 .2816 .1641 .0337 .0069 .0088 .0080 .0004 -.0005 .0015 |
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Olivine |
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Miyake M, Nakamura H, Kojima H, Marumo F |
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American Mineralogist 72 (1987) 594-598 |
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Cation ordering in Co-Mg olivine solid-solution series |
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Sample: Co20 |
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_database_code_amcsd 0001091 |
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4.781 10.296 5.998 90 90 90 Pbnm |
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atom x y z U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Co1 0 0 0 .0048 .0068 .0050 .0000 -.0006 -.0010 |
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Co2 .9912 .2765 .25 .0058 .0051 .0055 .0001 0 0 |
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Si .4283 .0949 .25 .0035 .0049 .0044 .0001 0 0 |
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O1 .7675 .0918 .25 .0046 .0064 .0062 .0000 0 0 |
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O2 .2158 .4486 .25 .0062 .0052 .0069 .0004 0 0 |
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O3 .2818 .1641 .0339 .0063 .0079 .0057 .0009 -.0007 .0017 |
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K2SO4 |
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Miyake M, Morikawa H, Iwai S |
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Acta Crystallographica B36 (1980) 532-536 |
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Structure reinvestigation of the high-temperature form of KSO4 |
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Locality: synthetic |
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_cod_database_code 1000049 |
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_database_code_amcsd 0009703 |
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5.947 5.947 8.375 90 90 120 P6_3/mmc |
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atom x y z occ |
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K1 0 0 0 |
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K2 2/3 1/3 .25 |
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S 1/3 2/3 .25 |
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O1 1/3 2/3 .410 |
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O2 .212 -.212 .188 1/3 |
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Fluorphosphohedyphane |
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Miyake M, Ishigaki K, Suzuki T |
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Journal of Solid State Chemistry 61 (1986) 230-235 |
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Structure refinements of Pb2+ ion-exchanged apatites by X-ray powder pattern-fitting |
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Note: Sample FAp |
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Locality: synthetic |
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Note: apatite group |
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_database_code_amcsd 0013569 |
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9.759 9.759 7.291 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Pb1 1/3 2/3 .009 .60 2.4 |
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Ca1 1/3 2/3 .009 .40 2.4 |
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Pb2 .250 .000 .25 .52 2.1 |
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Ca2 .250 .000 .25 .48 2.1 |
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P .402 .374 .25 .8 |
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O1 .313 .477 .25 2.6 |
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O2 .583 .480 .25 1.4 |
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O3 .351 .271 .066 2.5 |
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F 0 0 .25 3.5 |
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Pyromorphite |
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Miyake M, Ishigaki K, Suzuki T |
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Journal of Solid State Chemistry 61 (1986) 230-235 |
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Structure refinements of Pb2+ ion-exchanged apatites by X-ray powder pattern-fitting |
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Note: Sample ClAp |
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Locality: synthetic |
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Note: apatite group |
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_database_code_amcsd 0013570 |
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9.990 9.990 7.276 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Pb1 1/3 2/3 .013 .69 2.6 |
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Ca1 1/3 2/3 .013 .31 2.6 |
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Pb2 .254 .003 .25 .86 2.2 |
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Ca2 .254 .003 .25 .14 2.2 |
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P .403 .365 .25 1.6 |
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O1 .322 .481 .25 2.9 |
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O2 .577 .486 .25 1.7 |
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O3 .353 .267 .069 3.7 |
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Cl 0 0 .066 .5 3.7 |
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Pyromorphite |
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Miyake M, Ishigaki K, Suzuki T |
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Journal of Solid State Chemistry 61 (1986) 230-235 |
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Structure refinements of Pb2+ ion-exchanged apatites by X-ray powder pattern-fitting |
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Note: Sample OHAp |
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Locality: synthetic |
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Note: apatite group |
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_database_code_amcsd 0013571 |
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9.880 9.880 7.417 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Pb1 1/3 2/3 .006 .69 2.7 |
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Ca1 1/3 2/3 .006 .31 2.7 |
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Pb2 .252 .999 .25 .77 2.1 |
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Ca2 .252 .999 .25 .23 2.1 |
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P .393 .373 .25 .9 |
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O1 .323 .482 .25 3.0 |
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O2 .579 .480 .25 1.1 |
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O3 .349 .267 .075 2.7 |
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OH 0 0 .188 .5 1.7 |
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