#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/1/1000376.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1000376 _chemical_name_systematic 'Octalead iron diiron(III) fluoride' _chemical_formula_structural 'Pb8 Fe3 F24' _chemical_formula_sum 'F24 Fe3 Pb8' _publ_section_title ; The crystal structure of Pb8 Fe(II) Fe(III)2 F24: an ordered fluorite- like compound ; loop_ _publ_author_name 'Pierrard, A' 'de=Kozak, A' 'Gredin, P' 'Renaudin, J' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_coden_ASTM ZAACAB _journal_volume 621 _journal_year 1995 _journal_page_first 1053 _journal_page_last 1057 _cell_length_a 20.118(3) _cell_length_b 5.597(1) _cell_length_c 9.440(2) _cell_angle_alpha 89.75(2) _cell_angle_beta 105.79(2) _cell_angle_gamma 89.38(2) _cell_volume 1022.7 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'C -1' _symmetry_Int_Tables_number 2 _symmetry_cell_setting triclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '1/2+x,1/2+y,z' '1/2-x,1/2-y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Pb2+ 2.000 Fe2+ 2.000 Fe3+ 3.000 F1- -1.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Pb1 Pb2+ 4 i 0.7252(1) 0.0088(2) 0.6407(1) 1. 0 d Pb2 Pb2+ 4 i 0.6303(1) 0.0113(1) 0.1704(1) 1. 0 d Pb3 Pb2+ 4 i 0.8218(1) 0.0003(1) 0.1033(1) 1. 0 d Pb4 Pb2+ 4 i 0.0865(1) 0.0029(2) 0.4373(1) 1. 0 d Fe1 Fe2+ 2 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 4 i 0.5476(2) 0.0022(5) 0.7522(3) 1. 0 d F1 F1- 4 i 0.7251(6) 0.2494(20) 0.1265(12) 1. 0 d F2 F1- 4 i 0.1772 0.2451(22) 0.3918(12) 1. 0 d F3 F1- 4 i 0.6830(6) 0.2391(20) 0.384(1) 1. 0 d F4 F1- 4 i 0.6425(6) 0.0602(25) 0.8591(14) 1. 0 d F5 F1- 4 i 0.9565(7) 0.2121(22) 0.3647(14) 1. 0 d F6 F1- 4 i 0.8199(6) 0.0590(26) 0.3586(12) 1. 0 d F7 F1- 4 i 0.4475(8) 0.2761(23) 0.1183(14) 1. 0 d F8 F1- 4 i 0.9815(9) 0.3093(25) 0.1068(15) 1. 0 d F9 F1- 4 i 0.4140(8) 0.1847(22) 0.3743(14) 1. 0 d F10 F1- 4 i 0.5481(6) 0.0545(25) 0.3369(13) 1. 0 d F11 F1- 4 i 0.9116(8) 0.0353(26) 0.8594(14) 1. 0 d F12 F1- 4 i 0.2286(6) 0.2554(21) 0.1320(12) 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Pb1 0.0092(4) .0000(3) 0.0039(3) 0.0144(4) 0.0010(3) 0.0131(4) Pb2 0.0089(4) 0.0001(3) 0.0033(3) 0.0145(5) .0000(3) 0.0098(4) Pb3 0.0099(4) 0.0019(3) 0.0048(3) 0.0127(5) 0.0013(3) 0.0131(4) Pb4 0.0070(4) 0.0006(3) 0.0018(3) 0.0126(4) 0.0005(3) 0.0095(4) Fe1 0.0007(17) 0.0019(15) 0.0004(15) 0.0077(21) 0.0007(14) 0.0073(18) Fe2 0.0081(14) 0.0034(10) 0.0027(11) 0.0070(13) -0.0013(10) 0.0082(12) F1 0.0101(54) 0.0019(45) 0.0079(44) 0.0165(58) -0.0086(45) 0.0176(51) F2 0.0101(53) 0.0104(45) 0.0052(45) 0.0184(61) 0.0093(46) 0.0177(54) F3 0.0072(49) 0.0021(42) -0.0019(36) 0.0214(60) 0.0001(39) 0.0025(39) F4 0.0093(55) -0.0107(52) -0.0075(48) 0.0322(75) 0.0027(56) 0.0269(60) F5 0.0326(75) 0.0045(54) 0.0188(57) 0.0146(61) 0.0086(51) 0.0297(63) F6 0.0130(58) 0.0123(56) 0.0047(44) 0.0504(87) -0.0072(53) 0.0132(50) F7 0.0388(85) -0.0003(56) 0.0231(59) 0.0185(65) 0.0004(51) 0.0259(61) F8 0.0665(114) 0.0070(69) 0.0339(73) 0.0202(69) 0.0015(56) 0.0277(66) F9 0.0555(98) -0.004(6) 0.0159(61) 0.0112(62) 0.0009(49) 0.0199(57) F10 0.0048(52) 0.003(5) 0.0001(44) 0.0373(77) 0.0005(54) 0.0222(56) F11 0.0249(72) -0.0065(62) -0.0006(53) 0.0365(82) 0.0026(56) 0.0211(59) F12 0.0112(54) -0.0064(46) 0.0033(42) 0.0215(61) -0.0005(43) 0.0095(46) _refine_ls_R_factor_all 0.048