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Fluocerite-(La) |
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Cheetham A K, Fender B E F, Fuess H, Wright A F |
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Acta Crystallographica B32 (1976) 94-97 |
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A powder neutron diffraction study of lanthanum and cerium trifluorides |
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Locality: synthetic |
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Note: cell parameters taken from Zalkin et al. Inorg. Chem 5 (1966) 1466-1468 |
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_database_code_amcsd 0009547 |
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7.185 7.185 7.351 90 90 120 P-3c1 |
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atom x y z Biso |
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La .6609 0 .25 .24 |
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F1 .3667 .0540 .0824 .70 |
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F2 1/3 2/3 .1855 .70 |
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F3 0 0 .25 .70 |
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Fluocerite-(Ce) |
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Cheetham A K, Fender B E F, Fuess H, Wright A F |
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Acta Crystallographica B32 (1976) 94-97 |
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A powder neutron diffraction study of lanthanum and cerium trifluorides |
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Locality: synthetic |
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_database_code_amcsd 0009548 |
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7.131 7.131 7.286 90 90 120 P-3c1 |
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atom x y z Biso |
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Ce .6607 0 .25 .29 |
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F1 .3659 .0540 .0824 1.17 |
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F2 1/3 2/3 .1871 1.01 |
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F3 0 0 .25 1.60 |
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NaY(SeO3)2 |
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Morris R E, Hriljac J A, Cheetham A K |
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Acta Crystallographica C46 (1990) 2013-2017 |
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Synthesis and crystal structures of two novel selenites, |
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NaY(SeO3)2 and NaLa(SeO3)2 |
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_database_code_amcsd 0010201 |
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5.397 8.525 12.765 90 90 90 P2_1cn |
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atom x y z Uiso |
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Y1 .2498 .17579 .08508 .0069 |
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Se1 -.2531 -.03055 .20358 .0084 |
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Se2 .2016 .76504 .08056 .0079 |
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Na1 .2149 .0069 .3806 .0194 |
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O1 -.0202 .2837 -.0253 .0148 |
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O2 -.0346 .5486 .2858 .0134 |
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O3 .6240 .4354 .4832 .0108 |
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O4 .2986 .4061 .1732 .0116 |
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O5 .9439 .1254 .2018 .0103 |
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O6 .5068 .1504 .4850 .0117 |
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NaLa(SeO3)2 |
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Morris R E, Hriljac J A, Cheetham A K |
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Acta Crystallographica C46 (1990) 2013-2017 |
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Synthesis and crystal structures of two novel selenites, |
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NaY(SeO3)2 and NaLa(SeO3)2 |
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_database_code_amcsd 0010202 |
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6.696 6.761 13.199 90 101.51 90 P2_1/n |
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atom x y z Uiso |
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La1 .65603 .11947 .16376 .0050 |
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Se1 .6044 .1649 .63881 .0068 |
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Se2 .8097 .1478 .43123 .0064 |
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Na1 .8094 .1692 .8835 .0160 |
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O1 .1457 .2195 .8403 .0089 |
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O2 .0994 .0132 .6455 .0101 |
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O3 .4968 .1813 .9662 .0089 |
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O4 .4946 .1694 .7435 .0106 |
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O5 .9243 .2063 .0580 .0138 |
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O6 .2906 .1671 .1705 .0142 |
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Ba2PdO3 |
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Laligant Y, Le Bail A, Ferey G, Hervieu M, Raveau B, Wilkinson A, Cheetham A |
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European Journal of Solid State and Inorganic Chemistry 25 (1988) 237-246 |
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Synthesis and ab-initio structure determination from X-ray powder data |
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of Ba2PdO3 with sevenfold coordinated Ba. |
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Structural correlations with K2NiF4 and Ba2NiF6 |
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_cod_database_code 1000071 |
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_database_code_amcsd 0012519 |
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13.335 4.080 3.8362 90 90 90 Immm |
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atom x y z |
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Ba .3539 0 0 |
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Pd 0 0 0 |
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O1 0 .5 0 |
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O2 .1519 0 0 |
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Rodolicoite |
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Long G J, Cheetham A K, Battle P D |
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Inorganic Chemistry 22 (1983) 3012-3016 |
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Study of the iron-phosphorus-oxygen system by Mossbauer effect, |
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neutron diffraction, magnetic susceptibility, and analytical electron |
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microscopy: some pitfalls and solutions in the analysis of a complex mixture |
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Locality: synthetic |
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_database_code_amcsd 0012693 |
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5.036 5.036 11.255 90 90 120 P3_121 |
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atom x y z |
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Fe .4550 0 1/3 |
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P .4614 0 5/6 |
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O1 .4217 .3153 .3970 |
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O2 .4081 .2612 .8759 |
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Giniite |
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Corbin D R, Whitney J F, Fultz W C, Stucky G D, Eddy M M, Cheetham A K |
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Inorganic Chemistry 25 (1986) 2279-2280 |
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Synthesis of open-framework transition-metal phosphates using organometallic |
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precursors in acidic media. Preparation and structural characterization of |
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Fe5P4O20H10 and NaFe3P3O12 |
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Note: structure from ICSD |
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_database_code_amcsd 0012694 |
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17.4920 9.038 9.349 90 96.23 90 C2/c |
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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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Fe1 .5 .5984 .25 .0055 .0064 .0053 0 .0008 0 |
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Fe2 .31640 .08846 .18716 .0053 .0074 .0079 .0003 .0010 .0004 |
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Fe3 .32579 .47315 .12958 .0054 .0061 .0067 .0003 .0002 -.0010 |
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P1 .4175 .3198 .4100 .0049 .0052 .0045 .0008 -.0005 -.0003 |
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P2 .3392 .7582 .3688 .0042 .0059 .0054 .0001 .0005 -.0005 |
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O1 .4248 .7633 .3380 .006 .011 .009 .001 .000 .001 |
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O9 .2408 .5750 -.0322 .007 .010 .008 .002 .001 -.001 |
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O2 .4224 .4321 .2897 .004 .009 .010 .001 -.001 .002 |
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O3 .4898 .2157 .4199 .007 .013 .010 .008 -.002 -.005 |
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O4 .4165 .3933 .5575 .007 .009 .008 .002 -.001 -.004 |
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O5 .3458 .2244 .3689 .010 .010 .007 -.001 .000 -.002 |
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O6 .3355 .7296 .5320 .007 .010 .006 .000 .002 .003 |
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O7 .4201 -.0055 .1517 .010 .013 .018 .001 .005 .003 |
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O8 .2974 .6319 .2809 .004 .007 .010 -.002 .000 -.001 |
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O10 .2984 .9045 .3261 .010 .009 .006 .005 .001 .001 |
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H1 .4608 .050 .136 5.5 |
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H2 .4426 -.084 .226 6.9 |
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H3 .234 .684 .004 16.7 |
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Ferroalluaudite |
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Corbin D R, Whitney J F, Fultz W C, Stucky G D, Eddy M M, Cheetham A K |
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Inorganic Chemistry 25 (1986) 2279-2280 |
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Synthesis of open-framework transition-metal phosphates using organometallic |
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precursors in acidic media. Preparation and structural characterization of |
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Fe5P4O20H10 and NaFe3P3O12 |
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Note: structure from ICSD |
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_database_code_amcsd 0012695 |
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11.998 12.328 6.500 90 114.185 90 C2/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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Na 0 .9709 .25 .0166 .1068 .0151 0 .0044 0 |
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Fe1 .78904 .83999 -.12791 .0116 .0078 .0104 .0004 .0068 .0001 |
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Fe2 .5 .78329 .25 .0101 .0106 .0107 0 .0063 0 |
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P1 .78365 .88869 .38621 .0087 .0073 .0074 .0003 .0039 -.0010 |
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P2 .5 .81971 -.25 .0073 .0077 .0064 0 .0026 0 |
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O1 .7855 .8205 .1928 .0107 .0103 .085 .0004 .0042 -.0010 |
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O2 .6451 .9085 .3436 .0088 .0093 .0156 .0005 .0060 .0010 |
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O3 .8460 .8286 .6107 .0119 .0116 .0074 .0019 .0039 .0015 |
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O4 .8456 .9975 .3987 .0121 .0085 .0132 -.0011 .0061 .0000 |
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O5 .6070 .8941 -.2321 .0089 .0095 .0147 -.0019 .0048 .0003 |
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O6 .5348 .7483 -.0381 .010 .0121 .0085 .0003 .0043 .0020 |
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Serrabrancaite |
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Lightfoot P, Cheetham A K, Sleight A W |
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Inorganic Chemistry 26 (1987) 3544-3547 |
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Structure of MnPO4*H2O by synchrotron X-ray powder diffraction |
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Locality: synthetic |
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_database_code_amcsd 0012696 |
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6.912 7.470 7.357 90 112.3 90 C2/c |
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atom x y z Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) |
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Mn .25 .25 0 .00446 .00291 .00145 .00094 .00114 .00039 |
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P 0 .4176 .25 .00666 .00215 .00404 0 .00287 0 |
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O1 .4588 .2014 -.0995 .42 |
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O2 .3072 -.0359 -.3473 .34 |
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O3 0 -.0995 .25 .49 |
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H .075 -.014 .197 1.00 |
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Fluorite |
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Cheetham A, Fender B, Cooper M |
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Journal of Physics C: Solid State Physics 4 (1971) 3107-3121 |
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Defect structure of calcium fluoride containing excess anions: I. Bragg |
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scattering |
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_cod_database_code 1000043 |
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_database_code_amcsd 0013161 |
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5.462 5.462 5.462 90 90 90 Fm3m |
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atom x y z |
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Ca 0 0 0 |
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F .25 .25 .25 |
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Al0.67 La3 Mo4.33 O14 |
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McCarroll W, Podejko K, Cheetham A, Thomas D, DiSalvo F |
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Journal of Solid State Chemistry 62 (1986) 241-252 |
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The crystal structure of La3 Mo4.33 Al.67 O14 and the electronic |
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structure of La3 Mo4 X O14 (X=Si, Mo1/3 Al2/3; Al1/2 V1/2) |
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_cod_database_code 1005018 |
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_database_code_amcsd 0013577 |
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17.750 5.6600 11.070 90 90 90 Pnma |
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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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La1 .33565 .25 .13199 .0058 .0091 .0052 0 -.0001 0 |
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La2 .34657 .25 .49908 .0071 .0099 .0062 0 -.0002 0 |
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La3 .53414 .25 .69746 .0044 .0148 .0215 0 .0006 0 |
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Mo1 .33906 .02356 .82069 .0037 .0052 .0050 .0004 .0004 -.0007 |
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Mo2 .21638 .25 .86281 .0034 .0064 .0049 0 -.0001 0 |
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Mo3 .50834 .2219 .00788 .5 .0044 .0075 .0076 0 .0005 0 |
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Mo4 .0548 .25 .0968 .308 .0316 .0124 .0134 0 -.0019 0 |
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Al1 .0662 .25 .1114 .692 .0316 .0124 .0134 0 -.0019 0 |
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O1 -.0246 .25 .0549 |
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O2 .1318 .25 .9949 .7 |
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O3 .0850 -.0149 .1859 .35 |
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O4 .2890 .75 .7446 |
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O5 -.2206 .25 .7918 |
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O6 .1526 -.0001 .8023 |
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O7 -.2709 .5070 .0339 |
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O8 -.0999 .75 .5994 |
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O9 .0446 .0010 .6112 |
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O10 .0946 .75 .4096 |
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O11 -.0304 .25 .0120 |
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O12 .1241 .25 .9792 .3 |
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O13 .0809 -.0084 .1812 .15 |
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|
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KIn(OH)PO4 |
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Hriljac J A, Grey C P, Cheetham A K, VerNooy P D, Torardi C C |
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Journal of Solid State Chemistry 123 (1996) 243-248 |
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Synthesis and structure of KIn(OH)PO4: Chains of hydroxide-bridged InO4(OH)2 octahedra |
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_database_code_amcsd 0013888 |
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9.277 9.339 11.245 90 90 90 P2_12_12_1 |
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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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K1 .0196 .4687 .0984 .078 .022 .023 .023 -.014 -.006 |
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K2 -.2584 .1378 .1649 .026 .058 .043 .024 .003 .006 |
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In1 .14813 .10651 .12268 .0069 .0064 .0089 -.0009 -.0007 -.0002 |
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In2 .39842 .15400 .37663 .0077 .0066 .0084 .0003 -.0007 .0005 |
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P1 -.0669 .1599 -.1222 .0070 .0073 .0093 .0007 .000 .000 |
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P2 .0795 .3124 .3692 .0082 .0067 .0092 .0003 .002 .000 |
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O1 .0299 .2064 -.0176 .020 .017 .008 -.003 -.006 .000 |
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O2 .499 .2729 .2362 .012 .015 .021 .002 -.002 .008 |
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O3 .5713 .0030 .3657 .012 .012 .016 -.001 -.002 .005 |
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O4 .2444 .3218 .3806 .010 .012 .020 .002 .003 -.003 |
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Oh5 .2885 .0194 .2531 .016 .010 .019 .000 -.004 -.008 |
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Oh6 .2416 -.0386 .0007 .008 .010 .021 .002 -.001 .000 |
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O7 .511 .255 .5195 .016 .010 .013 .000 -.007 -.001 |
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O8 .0351 .2188 .2615 .012 .012 .021 .000 .004 -.011 |
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O9 -.0266 -.0339 .1536 .009 .009 .018 -.007 .003 -.003 |
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O10 .2799 .2908 .0962 .011 .011 .021 -.004 -.004 .004 |
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H .31 -.07 .24 |
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|
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|
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