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Magnesite |
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Oh K D, Morikawa H, Iwai S I, Aoki H |
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American Mineralogist 58 (1973) 1029-1033 |
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The crystal structure of magnesite |
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_database_code_amcsd 0000389 |
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4.637 4.637 15.023 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 .0063 .0063 .00060 .00315 0 0 |
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C 0 0 .25 .0072 .0072 .00052 .0036 0 0 |
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O .2767 0 .25 .0059 .0091 .00083 .00455 -.000135 -.00027 |
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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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Hydromagnesite |
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Akao M, Iwai S |
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Acta Crystallographica B33 (1977) 1273-1275 |
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The hydrogen bonding of hydromagnesite |
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_database_code_amcsd 0009586 |
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10.105 8.954 8.378 90 114.44 90 P2_1/c |
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atom x y z Biso |
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Mg1 .34502 .06865 .35897 |
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Mg11 .34474 .43518 .49177 |
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Mg2 0 0 0 |
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C1 .08223 .26599 .27463 |
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C2 .47277 .33128 .23558 |
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Oh .22455 .97967 .11721 |
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Ow1 .24791 .61189 .30117 |
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Ow2 .23813 .92381 .45921 |
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O1 .00878 .17176 .16220 |
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O11 .01677 .37440 .30587 |
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O2 .22288 .25692 .35464 |
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O3 .43075 .19566 .21587 |
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O4 .49221 .40165 .37848 |
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O44 .49778 .39688 .1140 |
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H1 .230 .896 .116 3.4 |
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H2 .163 .633 .278 3.5 |
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H3 .289 .684 .356 3.3 |
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H4 .145 .911 .385 4.2 |
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H5 .243 .915 .566 4.3 |
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Artinite |
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Akao M, Iwai S |
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Acta Crystallographica B33 (1977) 3951-3953 |
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The hydrogen bonding of artinite |
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Note: anisotropic displacement parameters obtained from ICSD |
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_database_code_amcsd 0009620 |
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16.560 3.153 6.231 90 99.10 90 C2/m |
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atom x y z occ Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Mg .31587 0 .15203 .0102 .0090 .0100 0 -.0014 0 |
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C .42330 0 .62026 .5 .0115 .0172 .0092 0 .0021 0 |
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Oh .23884 .5 .17079 .0129 .0102 .0096 0 .0025 0 |
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Ow .39988 .5 .08992 .0099 .0167 .0134 0 .0011 0 |
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O1 .36702 0 .46852 .0223 .0248 .0162 0 -.0049 0 |
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O2 .45155 .35820 .70358 .5 .0167 .0185 .0194 -.0014 -.0023 -.0015 |
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H1 .222 .5 .275 3.5 |
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H2 .443 .5 .174 2.7 |
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H3 .408 .5 .039 3.3 |
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H4 .395 .195 .528 .5 5.7 |
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Alforsite |
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Hata M, Marumo F, Iwai S, Aoki H |
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Acta Crystallographica B35 (1979) 2382-2384 |
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Structure of barium chlorapatite |
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_database_code_amcsd 0009691 |
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10.284 10.284 7.651 90 90 120 P6_3/m |
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atom x y z Biso |
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Ba1 1/3 2/3 .0007 .73 |
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Ba2 .2449 .2606 .25 .69 |
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P .4064 .0346 .25 .50 |
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O1 .3432 -.1374 .25 1.25 |
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O2 .5790 .1157 .25 1.22 |
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O3 .3568 .0858 .0874 1.23 |
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Cl 0 0 0 .97 |
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Corundum |
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Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
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A structural investigation of alpha-Al2O3 at 2170 K |
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T = 300 K |
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_database_code_amcsd 0009699 |
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4.754 4.754 12.99 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al 0 0 .35228 .32 .0051 .0051 .0019 .00255 0 0 |
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O .3064 0 .25 .33 .0051 .0051 .0025 .00255 .00035 .0007 |
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Corundum |
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Ishizawa N, Miyata T, Minato I, Marumo F, Iwai S |
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Acta Crystallographica B36 (1980) 228-230 |
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A structural investigation of alpha-Al2O3 at 2170 K |
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T = 2170 K |
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_database_code_amcsd 0009700 |
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4.844 4.844 13.27 90 90 120 R-3c |
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atom x y z Biso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Al 0 0 .3533 2.25 .0299 .0299 .0255 .01495 0 0 |
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O .307 0 .25 2.22 .0282 .0290 .0275 .0145 .0023 .0046 |
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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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Tainiolite |
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Toraya H, Iwai S, Marumo F, Hirao M |
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Zeitschrift fur Kristallographie 146 (1977) 73-83 |
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The crystal structure of taeniolite, KLiMg2Si4O10F2 |
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Note: this is the 1M polytype |
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Locality: synthetic |
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_database_code_amcsd 0010797 |
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5.231 9.065 10.140 90 99.86 90 C2/m |
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atom x y z occ B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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K 0 .5 0 .967 .0179 .00573 .00452 0 .00160 0 |
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Mg1 0 0 .5 .708 .0063 .00169 .00157 0 .00098 0 |
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Li1 0 0 .5 .292 .0063 .00169 .00157 0 .00098 0 |
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Mg2 0 .33442 .5 .663 .0056 .00187 .00155 0 .00045 0 |
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Li2 0 .33442 .5 .337 .0056 .00187 .00155 0 .00045 0 |
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Si .07573 .16666 .22829 .0041 .00131 .00112 .00000 .00047 -.00001 |
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O1 .0494 0 .1650 .0115 .00144 .00169 0 .00047 0 |
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O2 .3075 .2473 .1650 .0066 .00305 .00161 -.00183 .00070 -.00009 |
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O3 .1284 .1668 .3871 .0064 .00196 .00116 -.00009 .00050 .00000 |
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F .6333 0 .3967 .0090 .00287 .00226 0 .00092 0 |
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