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Tornebohmite-(Ce) |
 |
Shen J, Moore P B |
 |
American Mineralogist 67 (1982) 1021-1028 |
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Tornebohmite, RE2Al(OH)[SiO4]2: Crystal structure and genealogy of |
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RE(III)Si(IV) <---> Ca(II)P(V) isomorphisms |
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_database_code_amcsd 0000881 |
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7.383 5.673 16.937 90 112.04 90 P2_1/c |
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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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Ce1 .81254 .73320 .45628 0.0105 0.0059 0.0073 0.0000 0.0058 0.0001 |
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Ce2 .21935 .78459 .36951 0.0128 0.0090 0.0115 0.0001 0.0088 -.0002 |
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Si1 .5286 .2507 .4187 0.0097 0.0040 0.0058 0.0010 0.0038 0.0009 |
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Si2 .9312 .2389 .3381 0.0087 0.0048 0.0055 0.0011 0.0032 -.0002 |
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Al .4929 .5008 .2503 0.0077 0.0018 0.0037 0.0003 0.0029 -.0002 |
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O1 .3822 .2133 .4665 0.0345 0.0199 0.0277 0.0096 0.0281 0.0097 |
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O2 .7488 .2851 .4845 0.0150 0.0122 0.0112 -.0034 0.0008 0.0008 |
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O3 .5083 .0120 .3614 0.0131 0.0065 0.0072 0.0003 0.0046 -.0008 |
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O4 .4791 -.5097 .3600 0.0146 0.0060 0.0068 0.0008 0.0049 0.0008 |
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O5 .0406 .1733 .2739 0.0133 0.0141 0.0102 0.0001 0.0071 -.0033 |
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O6 .6939 .2561 .2765 0.0104 0.0066 0.0078 -.0009 0.0042 0.0013 |
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O7 .9988 .4764 .3943 0.0137 0.0046 0.0095 -.0007 0.0042 -.0013 |
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O8 .9811 .0234 .4057 0.0109 0.0077 0.0084 -.0008 0.0017 0.0016 |
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OH .3239 .2450 .2144 0.0088 0.0061 0.0078 0.0012 0.0037 0.0001 |
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Cerite-(Ce) |
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Moore P B, Shen J |
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American Mineralogist 68 (1983) 996-1003 |
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Cerite, RE9(Fe3+,Mg)(SiO4)6(SiO3OH)(OH)3: Its crystal structure and |
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relation to whitlockite |
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Note: Thermal parameters have been changed to match symmetry constraints, |
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It is likely that the structure was refined wrong to begin with. |
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_database_code_amcsd 0000921 |
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10.779 10.779 38.061 90 90 120 R3c |
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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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Ce1 .2552 .1318 .0683 .940 0.0120 0.0110 0.0098 -.0002 0.0017 0.0072 |
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Ce2 .1435 .2621 .4329 .890 0.0111 0.0294 0.0158 0.0127 0.0052 0.0125 |
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Ce3 .2592 .1357 .1762 .879 0.0160 0.0146 0.0112 -.0041 -.0037 0.0107 |
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Si1 .3164 .1471 .3641 0.0083 0.0125 0.0128 0.0001 0.0004 0.0071 |
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Si2 .1499 .3255 .1376 0.0093 0.0120 0.0115 0.0001 -.0005 0.0003 |
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Sic 0 0 .2524 .862 0.0133 0.0133 0.0061 .00665 0 0 |
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Mg 0 0 0 0.0138 0.0138 0.0108 0.0069 0 0 |
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Cax 0 0 .3444 .169 0.0251 0.0251 0.0329 .01255 0 0 |
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O1 .2653 .0907 .3232 0.0325 0.0493 0.0247 -.0158 -.0127 0.0254 |
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O2 .2764 .0034 .3871 0.0091 0.0117 0.0184 -.0011 0.0013 0.0038 |
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O3 .2578 .2478 .3796 0.0239 0.0228 0.0220 0.0017 0.0045 0.0227 |
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O4 .0857 .1785 .0334 0.0121 0.0100 0.0244 -.0047 0.0043 0.0044 |
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O5 .2415 .2645 .1177 0.0151 0.0175 0.0115 -.0070 -.0025 0.0041 |
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O6 -.0140 .2640 .1236 0.0140 0.0197 0.0110 0.0010 -.0026 0.0057 |
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O7 .1682 .0743 .4655 0.0050 0.0064 0.0362 0.0009 -.0048 0.0015 |
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O8 .1396 .2824 .1788 0.0128 0.0176 0.0041 0.0003 0.0029 0.0079 |
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O9 .1602 .0392 .2398 0.0150 0.0370 0.0192 -.0039 -.0035 0.0129 |
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OH1 0 0 .2967 .866 0.0311 0.0311 0.0148 .01555 0 0 |
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OH1a 0 0 .0638 .097 0.0224 0.0224 0.0080 .0112 0 0 |
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OH1 0 0 .0900 0.0059 0.0059 0.0290 .00295 0 0 |
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OH3 0 0 .1633 .936 0.0112 0.0112 0.0210 .0056 0 0 |
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OH2 0 0 .4090 0.0275 0.0275 0.0208 .01375 0 0 |
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Cappelenite-(Y) |
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Shen J, Moore P B |
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American Mineralogist 69 (1984) 190-195 |
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Crystal structure of cappelenite, Ba(Y,RE)6[Si3B6O24]F2: a silicoborate |
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sheet structure |
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_database_code_amcsd 0000935 |
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10.67 10.67 4.680 90 90 120 P3 |
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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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Ba 0 0 0 0.0167 0.0167 0.0194 .00835 0 0 |
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Y1 .2155 .4311 .9401 0.0001 0.0039 0.0107 0.0014 0.0001 -.0021 |
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Y2 .4320 .2161 .9722 0.0040 0.0088 0.0173 0.0011 -.0056 -.0049 |
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Si .0088 .5049 .4100 0.0116 0.0074 0.0217 0.0045 0.0017 0.0031 |
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B1 .255 .255 .474 0.0128 0.0001 0.0245 0.0175 0.0032 0.0002 |
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B2 .003 .254 .475 0.0320 0.0001 0.0151 -.0037 -.0089 -.0070 |
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O1 .371 .387 .630 0.0149 0.0234 0.0022 0.0078 0.0062 0.0020 |
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O2 .018 .387 .631 0.0316 0.0230 0.0156 0.0156 -.0093 0.0044 |
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O3 .572 .428 .236 0.0179 0.0018 0.0129 0.0021 -.0003 -.0026 |
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O4 .426 .573 .197 0.0070 0.0106 0.0181 0.0025 -.0037 -.0039 |
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O5 .281 .140 .600 0.0125 0.0190 0.0209 0.0115 0.0039 0.0020 |
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O6 .112 .227 .619 0.0229 0.0244 0.0288 0.0190 -.0035 0.0025 |
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O7 .260 .262 .186 0.0001 0.0079 0.0247 0.0009 -.0038 -.0073 |
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O8 .001 .265 .188 0.0109 0.0167 0.0192 0.0069 0.0088 0.0022 |
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F1 1/3 2/3 .735 1.14 |
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F2 2/3 1/3 .783 0.94 |
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Roeblingite |
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Moore P B, Shen J |
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American Mineralogist 69 (1984) 1173-1179 |
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Roeblingite, Pb2Ca6(SO4)2(OH)2(H2O)4[Mn(Si3O9)2]: Its crystal structure and |
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comments on the lone pair effect |
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_database_code_amcsd 0000963 |
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13.208 8.287 13.089 90 106.65 90 C2/m |
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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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Pb .1010 0 .1450 0.0134 0.0115 0.0145 0 0.0030 0 |
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Mn 0 .5 .5 0.010 0.010 0.016 0 0.003 0 |
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Ca1 .0549 .5 .2371 0.012 0.011 0.015 0 0.004 0 |
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Ca2 .3042 .2306 .3307 0.009 0.009 0.015 0.002 0.000 0.002 |
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Si1 .2632 .5 .4846 0.008 0.007 0.013 0 0.003 0 |
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Si2 .0612 .1732 .3690 0.008 0.005 0.015 0.002 0.004 0.001 |
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S .2626 .5 .1123 0.015 0.011 0.014 0 0.007 0 |
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O1 .2217 .5 .3592 0.009 0.018 0.014 0 0.005 0 |
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O2 .3224 0 .4472 0.006 0.029 0.022 0 0.012 0 |
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O3 .1552 .1580 .4802 0.012 0.005 0.017 -.004 0.003 0.010 |
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O4 .1173 .1938 .2742 0.014 0.017 0.013 -.003 0.008 -.007 |
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O5 .4870 .1768 .3708 0.012 0.003 0.023 -.004 0.003 -.004 |
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O6 -.0011 0 .3571 0.010 0.002 0.013 0 0.011 0 |
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O7 .2851 .5 .0088 0.029 0.025 0.020 0 0.015 0 |
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O8 .1475 .5 .1018 0.022 0.038 0.026 0 0.005 0 |
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O9 .3101 .3581 .1728 0.034 0.016 0.025 0.010 0.017 0.008 |
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Wat1 .2754 0 .2143 0.009 0.017 0.006 0 0.004 0 |
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Wat2 .4460 .1742 .0967 0.019 0.026 0.030 0.002 0.001 -.002 |
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|
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Orientite |
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Moore P B, Shen J, Araki T |
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American Mineralogist 70 (1985) 171-181 |
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Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
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structures of ruizite, macfallite and orientite |
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_database_code_amcsd 0000965 |
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9.074 19.130 6.121 90 90 90 Bbmm |
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atom x y z occ |
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Mn1 .25 0 .25 |
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Mn2 .4549 .25 .2499 .5 |
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Ca .6978 .1585 0 |
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Si1 .1057 .25 0 .5 |
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O1 .9833 .1808 0 |
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O2 .2049 .25 .2245 |
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Si2 .0301 .097 0 |
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O3 .1294 .0812 .2164 |
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O4 .8729 .0584 0 |
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OH5 .3677 .0308 0 |
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OH6 .4325 .1766 0 .5 |
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OH7 .4325 .1766 0 .5 |
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|
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Macfallite |
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Moore P B, Shen J, Araki T |
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American Mineralogist 70 (1985) 171-181 |
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Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
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structures of ruizite, macfallite and orientite |
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_database_code_amcsd 0000966 |
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10.235 6.086 8.970 90 110.8 90 P2_1/m |
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atom x y z occ Biso |
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Mn1 0 0 0 .61 1.8 |
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Al 0 0 0 .39 1.8 |
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Mn2 .5 0 0 2.36 |
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Mn3 0 0 .5 2.29 |
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Ca1 .6817 .25 .7954 2.85 |
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Ca2 .3128 .25 .6687 2.93 |
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Si1 .8107 .25 .1905 1.79 |
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O1 .6519 .25 .056 1.98 |
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O2 .9045 .25 .0778 2.63 |
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O3 .8387 .0332 .306 2.25 |
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Si2 .1956 .25 .2929 1.76 |
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O4 .1234 .25 .4279 2.17 |
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O5 .3648 .25 .3986 2.1 |
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O6 .1635 .0285 .1858 2.21 |
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Si3 .5029 .25 .3377 1.82 |
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O7 .6394 .25 .5073 1.99 |
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O8 .501 .0219 .2426 2.09 |
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OH9 .3795 .25 .9394 2.2 |
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OH10 .9324 .25 .586 2.16 |
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OH11 .0649 .25 .9036 2.56 |
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|
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| |
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Ruizite |
|
Moore P B, Shen J, Araki T |
|
American Mineralogist 70 (1985) 171-181 |
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Crystal chemistry of the (M2)3+ phi2 sheet: Structural principles and crystal |
|
structures of ruizite, macfallite and orientite |
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_database_code_amcsd 0000967 |
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9.064 6.171 11.976 90 91.4 90 C2/m |
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atom x y z occ |
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Mn .25 .25 0 |
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Ca .2054 .5 .2599 |
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Si1 .0355 0 .1513 |
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O1 .1328 .2165 .1291 |
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O2 .3748 .5 .0921 |
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O3 -.0063 0 .2857 |
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Si2 .1042 0 .3951 |
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O4 .2056 .215 .3954 .5 |
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OH5 .2056 .215 .3954 .5 |
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O6 0 0 .5 |
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OH7 .3674 0 .0459 |
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OH8 .4437 0 .2781 |
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|
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Kentrolite |
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Moore P B, Sen Gupta P K, Shen J, Schlemper E O |
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American Mineralogist 76 (1991) 1389-1399 |
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The kentrolite-melanotekite series, 4Pb2(Mn,Fe)2O2[Si2O7]: Chemical |
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crystallographic relations, lone-pair splitting, and cation relation to 8URe2 |
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_database_code_amcsd 0001395 |
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6.961 11.018 9.964 90 90 90 Pbcn |
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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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Pb1 .4561 .3012 .5500 .73 .0167 .0091 .0096 .0003 -.0011 -.0016 |
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Pb2 .5351 .3098 .5475 .27 .0267 .0075 .0064 .0039 .0015 -.0004 |
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Mn1 .5 0 0 .68 .0099 .0060 .0062 .0009 -.0015 -.0017 |
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Fe1 .5 0 0 .32 .0099 .0060 .0062 .0009 -.0015 -.0017 |
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Mn2 .5 .1482 .25 .68 .0083 .0080 .0054 0 -.0011 0 |
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Mn2 .5 .1482 .25 .32 .0083 .0080 .0054 0 -.0011 0 |
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Si .2140 -.0907 .2528 .0078 .0046 .0066 .0013 -.0009 .0005 |
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O1 .3402 .0054 .3361 .0116 .0072 .0094 -.0079 -.0013 -.0057 |
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O2 .2995 -.1135 .1031 .0251 .0083 .0087 -.0054 .0034 -.0075 |
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O3 .1888 -.2217 .3272 .0126 .0125 .0094 -.0051 -.0011 .0040 |
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O4 0 -.0286 .25 .0059 .0109 .0546 0 .0001 0 |
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O5 .6094 .1442 .4227 .0167 .0034 .0039 -.0010 -.0018 .0001 |
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|
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Cacoxenite |
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Moore P B, Shen J |
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Nature 306 (1983) 356-358 |
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An X-ray structural study of cacoxenite, a mineral phosphate |
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Locality: Avant's Claim, near Shady, Polk County, Arkansas, USA |
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_database_code_amcsd 0014677 |
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27.559 27.559 10.550 90 90 120 P6_3/m |
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atom x y z occ Biso |
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Al1 2/3 1/3 .25 .3 |
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Al2 .3831 .0107 .75 .1 |
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Fe1 .4759 .1140 .25 .8 |
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Fe2 .6542 .0940 .75 1.2 |
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Fe3 .5717 .2330 .75 .8 |
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Fe4 .5400 .0525 .1025 .7 |
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Fe5 .6758 .2229 .6066 .8 |
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P1 2/3 1/3 .562 .5 |
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O1 2/3 1/3 .422 .5 |
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O2 .6060 .2979 .614 .1 |
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P2 .6555 .1129 .25 .2 |
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O3 .6731 .0672 .25 .9 |
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O4 .7063 .1709 .25 .8 |
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O5 .6203 .1022 .128 .9 |
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P3 .4061 .0107 .049 .1 |
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O6 .3839 .0171 -.077 .1 |
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O7 .3591 -.0398 .119 1.1 |
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O8 .4256 .0650 .122 .7 |
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O9 .4572 -.0001 .031 .1 |
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P4 .5522 .1657 .000 .2 |
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O10 .5239 .1706 .122 .6 |
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O11 .5284 .1817 -.113 .1 |
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O12 .5403 .1053 -.021 .5 |
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O13 .6155 .2062 .015 .2 |
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OH1 .6680 .1496 .615 1.0 |
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OX1 .5144 .0740 .25 .9 |
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OHX2 .5172 .2646 .75 .3 |
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OX3 .6294 .2150 .75 .1 |
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OHX4 .5520 .0025 .25 .9 |
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Wat1 .427 .156 .25 1.8 |
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Wat2 .570 .079 .75 .8 |
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Wat3 .325 .034 .75 2.3 |
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Wat4 .376 .262 .75 2.1 |
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Wat5 .443 .094 .75 1.6 |
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Wat6 .620 .256 .25 .5 6.80 |
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Wat6d .656 .259 .25 .5 11.5 |
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Wat7 .510 .269 .047 1.2 |
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|
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Steenstrupine-(Ce) |
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Moore P B, Shen J |
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Tschermaks Mineralogische und Petrographische Mitteilungen 31 (1983) 47-67 |
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Crystal structure of steenstrupine: A rod structure of unusual complexity |
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Locality: Tunugdliarfik, South Greenland |
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_database_code_amcsd 0015693 |
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10.460 10.460 45.479 90 90 120 R-3m |
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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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Na1 .2742 .1371 .4375 .0327 .0286 .2060 .1640 .0107 .0054 |
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Na2 .3330 .1665 .2884 .0133 .0272 .0173 .0067 .0012 .0006 |
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Na3 0 0 .0702 .74 .0398 .0398 .0708 .0199 0 0 |
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Ca3 0 0 .0702 .26 .0398 .0398 .0708 .0199 0 0 |
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Ce4 .1311 .2622 .18329 .65 .0163 .0156 .0217 .0078 .0023 .0045 |
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La4 .1311 .2622 .18329 .35 .0443 .0096 .0107 .0222 -.0210 -.0105 |
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Mn5 0 0 .3137 .0330 .0364 .0165 .0000 0 0 |
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Fe6 0 0 .2450 .0166 .0166 .0192 .0083 0 0 |
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Zr7 0 0 0 .0199 .0199 .0110 .0100 0 0 |
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Si1 .1580 .3160 .3994 .0458 .0335 .0254 .0168 -.0015 -.0030 |
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Si2 .2966 .1483 .3639 .0340 .0928 .0381 .0170 .0039 .0020 |
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Si3 .3600 .1800 .2129 .23 .0173 .0937 .0171 .0087 -.0104 -.0052 |
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P3 .3600 .1800 .2129 .77 .0133 .0272 .0173 .0067 .0012 .0006 |
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P4 0 0 .4941 .41 .82 |
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O1 .4388 .2194 .2416 .019 .0176 .0215 .0095 -.0038 -.0019 |
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O2 .1844 .0922 .2154 .0336 .0198 .0308 .0185 -.0029 -.0029 |
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O3 .3967 .3227 .1950 .0184 .0218 .0353 .0109 -.0048 -.0095 |
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O4 .1369 .2738 .4334 .0482 .0333 .0363 .0167 .0019 .0038 |
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O5 .2448 .4896 .3920 .0699 .0758 .0666 .0530 -.0036 -.0328 |
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O6 .2521 .2501 .3838 .028 .0223 .0258 .0140 .0045 .0023 |
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O7 .2180 .1090 .3340 .0468 .0335 .0506 .0168 .0033 .0066 |
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O8 .4758 .2379 .3635 .0096 .0190 .0538 .0338 -.0086 -.0040 |
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O9 0 0 .4586 .41 6.8 |
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O10 .1380 .1528 .4969 .205 |
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OH 0 0 .1655 .0128 .0128 .0522 .0064 0 0 |
|
Wat 1/3 1/6 .6667 .73 1.99 .0163 .0156 .0217 .0078 .0023 .0045 |
|
|
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