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Ba10 Cu12 F47 Fe |
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Renaudin J, Ferey G, de Kozak A, Samouel M, Gredin P |
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European Journal of Solid State and Inorganic Chemistry 30 (1993) 401-411 |
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Complex copper(II) fluorides: XIV. The average crystal structure |
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ofBa10Cu12FeF47 |
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_cod_database_code 1000323 |
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_database_code_amcsd 0012571 |
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15.447 11.638 11.809 90 109.92 90 C2/m |
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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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Ba1 .1882 .2199 .2974 .0142 .0281 .0109 -.0010 .0039 .0002 |
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Ba2 .3841 .2052 .0975 .0186 .0309 .0207 .0087 -.0016 -.0091 |
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Ba3 0 .2184 .5 .0165 .0195 .0139 0 .0075 0 |
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Cu1 .1130 0 .0547 .5 .0295 .0206 .0127 0 .0109 0 |
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Fe1 .1130 0 .0547 .5 .0295 .0206 .0127 0 .0109 0 |
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Cu2 .1912 0 .5432 .0150 .0159 .0096 0 .0000 0 |
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Cu3 .0093 0 .7339 .0158 .0170 .0103 0 .0029 0 |
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Cu4 .2335 0 .8382 .0160 .0171 .0137 0 .0035 0 |
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Cu5 .3820 0 .4455 .5 .0119 .0185 .0158 0 .0038 0 |
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Cu6 .6339 0 .6696 .5 .0146 .0175 .0132 0 .0054 0 |
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Cu7 .5871 0 .3854 .5 .0182 .0171 .0099 0 .0063 0 |
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Cu8 .5615 0 .1120 .5 .0186 .0193 .0134 0 .0067 0 |
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Cu9 .4317 0 .7340 .5 .0123 .0247 .0158 0 .0017 0 |
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F1 .0610 0 .4368 .0210 .0283 .0054 0 -.0038 0 |
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F2 .1141 0 .2164 .0400 .0250 .0177 0 .0155 0 |
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F3 .1067 0 .8913 .0319 .0738 .0109 0 .0046 0 |
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F4 .1330 0 .6851 .0229 .0700 .013 0 .0034 0 |
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F5 .3072 0 .6923 .0258 .044 .0219 0 .0048 0 |
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F6 .2686 0 .4184 .0828 .0419 .0184 0 .0240 0 |
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F7 .3414 0 .9797 .0481 .0199 .0288 0 -.0180 0 |
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F8 .5672 0 .7790 .5 |
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F9 .5672 0 .7790 .5 |
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F10 0 .1096 0 .1710 .1169 .0701 0 .0878 0 |
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F11 0 .5 .5 .0733 .0346 .0148 0 -.0263 0 |
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F12 .1876 .1612 .5297 .0256 .0179 .0141 -.0030 .0038 -.0001 |
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F13 .0016 .1627 .7309 .0308 .0200 .0212 -.007 .0086 -.0052 |
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F14 .2367 .1611 .8461 .0371 .0264 .0386 .0070 .0239 .0119 |
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F15 .1950 .1312 .0853 .0722 .0462 .0346 -.0301 .0253 -.0151 |
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F16 .3679 .1527 .3290 .0231 .0455 .0334 -.0040 .0084 -.0138 |
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F17 .4116 .1578 .6110 .5 |
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F18 .5919 .8819 .4059 .5 |
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F19 .4436 .1316 .8464 .5 |
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F20 .5616 .8381 .1086 .5 |
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K2AlF5*(H2O) |
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de Kozak A, Gredin P, Pierrard A, Renaudin J |
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Journal of Fluorine Chemistry 77 (1996) 39-44 |
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The crystal structure of a new form of the dipotassium |
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pentafluoroaluminate hydrate, K2AlF5*(H2O), and of its dehydrate, K2AlF5 |
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_cod_database_code 1000478 |
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_database_code_amcsd 0013025 |
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6.133 7.475 6.142 90 97.17 90 P2_1/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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K1 .0732 .25 .5011 .0331 .0210 .0220 0 .0011 0 |
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K2 .5013 .25 .0734 .0211 .0212 .0339 0 .0012 0 |
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Al1 0 0 0 .0124 .0083 .0134 .0003 -.0007 .0006 |
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F1 .0013 .25 .0019 .0328 .0082 .0346 0 -.0014 0 |
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F2 .8079 .9999 .1925 .0367 .0254 .0375 .0103 .0206 .0109 |
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F3 .2191 .9998 .2190 .0340 .0214 .0330 .0010 -.0181 .0008 |
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O1 .5358 .25 .5358 .0336 .0234 .0377 0 -.0086 0 |
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H1 .4077 .6682 .4101 |
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K2AlF5 |
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de Kozak A, Gredin P, Pierrard A, Renaudin J |
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Journal of Fluorine Chemistry 77 (1996) 39-44 |
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The crystal structure of a new form of the dipotassium |
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pentafluoroaluminate hydrate, K2AlF5*(H2O), and of its dehydrate, K2AlF5 |
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_cod_database_code 1000479 |
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_database_code_amcsd 0013026 |
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5.965 5.965 3.699 90 90 90 P4/mmm |
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atom x y z |
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K1 0 .5 .5 |
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Al1 0 0 0 |
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F1 0 0 .5 |
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F2 .219 .219 0 |
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Na2MgInF7 |
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Caramanian A, Souron J P, Gredin P, de Kozak A |
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Journal of Solid State Chemistry 159 (2001) 234-238 |
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The crystal structure of the weberite Na2MgInF7 |
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Locality: synthetic |
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_database_code_amcsd 0014004 |
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10.435 7.345 7.553 90 90 90 Pnma |
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atom x y z Uiso U(1,1) U(2,2) U(3,3) U(1,2) U(1,3) U(2,3) |
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Na1 0 0 0 .036 .031 .022 .054 .007 -.005 .003 |
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Na2 .2680 .25 .2372 .024 .035 .021 .018 0 -.008 0 |
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Mg 0 0 .5 .006 .005 .004 .008 .001 .000 -.001 |
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In .2619 .25 .7495 .010 .011 .009 .012 0 .000 0 |
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F1 .3574 .25 .5082 .019 .024 .021 .013 0 .002 0 |
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F2 .1625 .25 .9834 .020 .021 .028 .012 0 .003 0 |
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F3 .4706 .25 .0569 .027 .036 .009 .036 0 .015 0 |
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F4 .3738 .0241 .8029 .021 .021 .020 .023 .007 -.008 -.003 |
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F5 .3648 .9501 .1750 .022 .021 .015 .031 -.004 .013 .003 |
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F24 Fe3 Pb8 |
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Pierrard A, de Kozak A, Gredin P, Renaudin J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 621 (1995) 1053-1057 |
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The crystal structure of Pb8 Fe(II) Fe(III)2 F24: an ordered fluorite- |
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like compound |
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_cod_database_code 1000376 |
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_database_code_amcsd 0015813 |
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20.118 5.597 9.440 89.75 105.79 89.38 C-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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Pb1 .7252 .0088 .6407 .0092 .0144 .0131 .0000 .0039 .0010 |
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Pb2 .6303 .0113 .1704 .0089 .0145 .0098 .0001 .0033 .0000 |
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Pb3 .8218 .0003 .1033 .0099 .0127 .0131 .0019 .0048 .0013 |
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Pb4 .0865 .0029 .4373 .0070 .0126 .0095 .0006 .0018 .0005 |
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Fe1 0 0 0 .0007 .0077 .0073 .0019 .0004 .0007 |
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Fe2 .5476 .0022 .7522 .0081 .0070 .0082 .0034 .0027 -.0013 |
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F1 .7251 .2494 .1265 .0101 .0165 .0176 .0019 .0079 -.0086 |
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F2 .1772 .2451 .3918 .0101 .0184 .0177 .0104 .0052 .0093 |
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F3 .6830 .2391 .384 .0072 .0214 .0025 .0021 -.0019 .0001 |
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F4 .6425 .0602 .8591 .0093 .0322 .0269 -.0107 -.0075 .0027 |
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F5 .9565 .2121 .3647 .0326 .0146 .0297 .0045 .0188 .0086 |
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F6 .8199 .0590 .3586 .0130 .0504 .0132 .0123 .0047 -.0072 |
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F7 .4475 .2761 .1183 .0388 .0185 .0259 -.0003 .0231 .0004 |
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F8 .9815 .3093 .1068 .0665 .0202 .0277 .0070 .0339 .0015 |
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F9 .4140 .1847 .3743 .0555 .0112 .0199 -.004 .0159 .0009 |
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F10 .5481 .0545 .3369 .0048 .0373 .0222 .003 .0001 .0005 |
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F11 .9116 .0353 .8594 .0249 .0365 .0211 -.0065 -.0006 .0026 |
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F12 .2286 .2554 .1320 .0112 .0215 .0095 -.0064 .0033 -.0005 |
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F34 Fe7 Pb7 |
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Pierrard A, de Kozak A, Gredin P, Renaudin J |
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Zeitschrift fur Anorganische und Allgemeine Chemie 622 (1996) 1200-1204 |
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The crystal structure of Pb7 Fe(II) Fe(III)6 F34: a new jarlite-type compound |
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_cod_database_code 1000424 |
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_database_code_amcsd 0015814 |
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16.375 11.233 7.615 90 102.67 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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Pb1 0 0 0 .0163 .0214 .0115 0 .0030 0 |
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Pb2 .2585 0 .1012 .0199 .0163 .0159 0 .0017 0 |
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Pb3 .1463 .3089 .2955 .0179 .0158 .0114 .0004 .0032 -.0007 |
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Fe1 0 .5 .5 .0133 .0034 .0005 0 .0035 0 |
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Fe2 .1640 0 .5346 .0186 .0068 .0060 0 .0036 0 |
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Fe3 .1072 .2451 .8002 .0147 .0066 .0073 -.0012 .0034 .0031 |
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F1 .3669 .6248 .0088 .0304 .0100 .0182 .0027 .0015 -.0157 |
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F2 .3754 .1318 .0192 .0287 .0105 .0076 -.0038 .0080 -.0022 |
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F3 .2757 .2395 .1962 .0133 .0351 .0161 -.0116 .0030 -.0021 |
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F4 .0058 .2198 .1951 .0165 .0339 .0191 .0017 .0010 .0044 |
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F5 .4174 .1351 .3839 .0338 .0225 .0242 .0042 .0073 .0091 |
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F6 .4017 .3803 .3829 .0322 .0288 .0421 .0046 .0035 -.0321 |
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F7 .2315 .1221 .4593 .0368 .0431 .0113 -.0189 .0105 .0073 |
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F8 .7533 0 .2333 .0302 .0301 .0054 0 -.0037 0 |
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F9 .0990 0 .2985 .0549 .0480 .0000 0 -.0028 0 |
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F10 .5718 0 .3176 .0352 .0192 .0177 0 .0102 0 |
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|
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|
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