#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/04/1000424.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_1000424 _chemical_name_systematic 'Lead iron iron(III) fluoride (7/1/6/34)' _chemical_formula_structural 'Pb7 Fe7 F34' _chemical_formula_sum 'F34 Fe7 Pb7' _publ_section_title ; The crystal structure of Pb7 Fe(II) Fe(III)6 F34: a new jarlite-type 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 622 _journal_year 1996 _journal_page_first 1200 _journal_page_last 1204 _cell_length_a 16.375(2) _cell_length_b 11.233(2) _cell_length_c 7.615(1) _cell_angle_alpha 90 _cell_angle_beta 102.67(1) _cell_angle_gamma 90 _cell_volume 1366.6 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-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+ 2 a 0. 0. 0. 1. 0 d Pb2 Pb2+ 4 i 0.2585(1) 0. 0.1012(2) 1. 0 d Pb3 Pb2+ 8 j 0.1463(1) 0.3089(1) 0.2955(1) 1. 0 d Fe1 Fe2+ 2 d 0. 0.5 0.5 1. 0 d Fe2 Fe3+ 4 i 0.1640(3) 0. 0.5346(6) 1. 0 d Fe3 Fe3+ 8 j 0.1072(2) 0.2451(3) 0.8002(4) 1. 0 d F1 F1- 8 j 0.3669(8) 0.6248(11) 0.0088(17) 1. 0 d F2 F1- 8 j 0.3754(8) 0.1318(11) 0.0192(15) 1. 0 d F3 F1- 8 j 0.2757(8) 0.2395(13) 0.1962(17) 1. 0 d F4 F1- 8 j 0.0058(8) 0.2198(12) 0.1951(18) 1. 0 d F5 F1- 8 j 0.4174(8) 0.1351(12) 0.3839(18) 1. 0 d F6 F1- 8 j 0.4017(9) 0.3803(13) 0.3829(20) 1. 0 d F7 F1- 8 j 0.2315(9) 0.1221(13) 0.4593(17) 1. 0 d F8 F1- 4 i 0.7533(12) 0. 0.2333(23) 1. 0 d F9 F1- 4 i 0.0990(14) 0. 0.2985(24) 1. 0 d F10 F1- 4 i 0.5718(12) 0. 0.3176(25) 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 0.0163(9) 0. 0.0030(8) 0.0214(10) 0. 0.0115(10) Pb2 0.0199(7) 0. 0.0017(6) 0.0163(7) 0. 0.0159(8) Pb3 0.0179(5) 0.0004(4) 0.0032(4) 0.0158(5) -0.0007(4) 0.0114(5) Fe1 0.0133(31) 0. 0.0035(25) 0.0034(30) 0. 0.0005(30) Fe2 0.0186(24) 0. 0.0036(19) 0.0068(22) 0. 0.0060(22) Fe3 0.0147(15) -0.0012(13) 0.0034(13) 0.0066(16) 0.0031(13) 0.0073(16) F1 0.0304(75) 0.0027(61) 0.0015(60) 0.0100(67) -0.0157(58) 0.0182(71) F2 0.0287(71) -0.0038(59) 0.0080(55) 0.0105(64) -0.0022(54) 0.0076(65) F3 0.0133(62) -0.0116(62) 0.0030(56) 0.0351(82) -0.0021(64) 0.0161(71) F4 0.0165(69) 0.0017(64) 0.0010(56) 0.0339(81) 0.0044(69) 0.0191(72) F5 0.0338(80) 0.0042(68) 0.0073(65) 0.0225(76) 0.0091(64) 0.0242(79) F6 0.0322(83) 0.0046(69) 0.0035(72) 0.0288(89) -0.0321(77) 0.0421(94) F7 0.0368(87) -0.0189(77) 0.0105(63) 0.0431(98) 0.0073(69) 0.0113(74) F8 0.0302(113) 0. -0.0037(85) 0.0301(115) 0. 0.0054(96) F9 0.0549(145) 0. -0.0028(95) 0.0480(141) 0. .0000(95) F10 0.0352(114) 0. 0.0102(91) 0.0192(104) 0. 0.0177(107) _refine_ls_R_factor_all 0.038 _cod_database_code 1000424