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Kingite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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American Mineralogist 88 (2003) 235-239 |
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A model for the structure of the hydrated aluminum phosphate, kingite |
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determined by ab initio powder diffraction methods |
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_database_code_amcsd 0002976 |
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9.377 10.113 7.138 97.60 100.88 96.01 P-1 |
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atom x y z Biso |
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Al1 .6816 .8460 .6141 1.6 |
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Al2 .4478 .7115 .1779 1.6 |
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Al3 .2287 .6214 -.2936 1.6 |
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P1 .3344 .8675 .5187 1.1 |
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P2 .5737 .6031 -.1866 1.1 |
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F1 .6025 .7295 .3806 3.6 |
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F2 .2874 .6934 -.0324 3.6 |
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O1 .4932 .9032 .6597 1.0 |
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O2 .7213 .9887 .4907 1.0 |
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O3 .6838 .7109 .7596 1.0 |
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O4 .7621 .9823 .8760 .2 |
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O5 .8893 .8283 .6131 .2 |
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O6 .3262 .7954 .3191 1.0 |
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O7 .5703 .6366 .0233 1.0 |
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O8 .3701 .5431 .2327 1.0 |
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O9 .5118 .8825 .1089 .2 |
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O10 .2528 .7952 -.3504 .8 |
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O11 .4177 .5941 -.3091 .8 |
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O12 .0376 .6314 -.2652 .2 |
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O13 .1696 .5467 -.5565 .2 |
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O14 .1884 .4405 -.2281 .2 |
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O15 .9014 .9460 .2122 1.0 |
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O16 .9723 .2906 -.1172 1.0 |
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Priceite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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The Canadian Mineralogist 40 (2002) 1199-1206 |
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The structure of priceite, a basic hydrated calcium borate, |
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by ab initio powder-diffraction methods |
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_database_code_amcsd 0005789 |
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11.623 6.976 12.350 90 110.70 90 P2_1/c |
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atom x y z Uiso |
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Ca1 .4928 .2403 -.0809 .017 |
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Ca2 .8085 .2554 .3790 .017 |
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O1 .1817 .2579 .2235 .013 |
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OH2 .7956 .5805 .4357 .013 |
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O3 .7671 .9288 .4186 .013 |
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O4 .6167 -.2127 -.2116 .013 |
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OH5 .5208 .1072 .1129 .013 |
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OH6 .4088 .8312 .2247 .013 |
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O7 .5527 .9347 .4069 .013 |
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O8 .7145 .8283 .5805 .013 |
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O9 .6999 .3331 .0234 .013 |
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OH10 .7709 .1081 .1825 .013 |
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OH11 .9088 .2410 .0914 .013 |
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O12 .8317 .4375 .2145 .013 |
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Wat13 .0112 .1530 .4003 .013 |
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B1 .7497 -.2543 -.6451 .015 |
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B2 .5139 -.2715 -.1731 .015 |
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B3 .6835 -.0350 -.5180 .015 |
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B4 .8029 .2799 .1280 .015 |
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B5 .7882 -.1241 -.3089 .015 |
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Kingite |
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Wallwork K S, Pring A, Taylor M R, Hunter B A |
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The Canadian Mineralogist 42 (2004) 135-141 |
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The network of hydrogen bonding in kingite, as revealed by a neutron-diffraction |
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investigation of its deuterated analogue, Al3(PO4)2F3.7D2O |
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_database_code_amcsd 0005931 |
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9.318 10.092 7.108 97.61 100.56 95.97 P-1 |
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atom x y z Biso |
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Al1 .6813 .8497 .6135 .8 |
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Al2 .4498 .7107 .1777 .8 |
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Al3 .2307 .6272 -.2785 .8 |
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P1 .3367 .8649 .5218 1.6 |
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P2 .5720 .6002 -.1945 1.6 |
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F1 .6004 .7385 .3876 .8 |
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F2 .2966 .6986 -.0236 .8 |
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F3 .0434 .6331 -.2605 .8 |
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O1 .4948 .9008 .6371 .8 |
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O2 .7203 .9998 .4918 .8 |
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O3 .6801 .7022 .7500 .8 |
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O4 .7425 .9649 .8612 .8 |
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O5 .8808 .8268 .6131 .8 |
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O6 .3193 .7892 .3169 .8 |
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O7 .5684 .6373 .0189 .8 |
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O8 .3736 .5365 .2238 .8 |
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O9 .5074 .8805 .1059 .8 |
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O10 .2416 .7981 -.3580 .8 |
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O11 .4183 .5960 -.3188 .8 |
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O12 .1737 .5580 -.5497 .8 |
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O13 .1911 .4469 -.2338 .8 |
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O14 .9008 .9434 .2111 .8 |
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O15 .0171 .7065 .1338 .8 |
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D4a .7492 .0642 .8614 4.0 |
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D4b .8154 .9584 .9779 4.0 |
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D5a .9645 .9048 .6507 4.0 |
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D5b .9377 .7537 .6618 4.0 |
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D9a .5117 .9708 .1898 4.0 |
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D9b .5860 .8894 .0280 4.0 |
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D12a .0945 .4828 -.6119 4.0 |
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D12b .2429 .5366 -.6379 4.0 |
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D13a .0981 .4064 -.2047 4.0 |
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D13b .2684 .4029 -.1600 4.0 |
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D14a .8377 .9461 .3123 4.0 |
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D14b .9480 .8598 .1994 4.0 |
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D15a .1244 .7198 .2011 4.0 |
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D15b .0340 .6921 -.0030 4.0 |
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Ba2[(UO2)2Ti2O8] |
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Wallwork K S, James M, Carter M L |
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The Canadian Mineralogist 44 (2006) 433-442 |
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The crystal chemistry, structure and properties |
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of a synthetic carnotite-type compound, Ba2[(UO2)2Ti2O8] |
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Locality: synthetic |
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_database_code_amcsd 0006083 |
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6.4463 8.5999 10.2532 90 75.936 90 P2_1/c |
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atom x y z Uiso |
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Ba .4579 .7661 .3471 .017 |
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U .0235 .9805 .1775 .002 |
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Ti .1104 .1506 .4506 .001 |
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O1 .0796 .2144 .2776 .013 |
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O2 .2612 .5099 .2607 .013 |
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O3 .3130 .9534 .1240 .013 |
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O4 .9298 .4382 .1108 .013 |
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O5 .0041 .8477 .9873 .013 |
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O6 .6195 .6582 .0563 .013 |
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| 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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