#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/41/1004152.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_1004152 _chemical_name_systematic 'Bismuth vanadium chloride oxide' _chemical_formula_structural 'Bi9 V2 Cl O18' _chemical_formula_sum 'Bi9 Cl O18 V2' _publ_section_title ; Synthesis, crystal structure, infrared characterization, and electrical properties of the new Bi9 (V(1-x) P(x))2 Cl O18 series (0 <= x <= 1) ; loop_ _publ_author_name 'Mentre, O' 'Abraham, F' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 136 _journal_year 1998 _journal_page_first 34 _journal_page_last 45 _cell_length_a 11.671(2) _cell_length_b 5.463(1) _cell_length_c 14.792(3) _cell_angle_alpha 90 _cell_angle_beta 93.67(1) _cell_angle_gamma 90 _cell_volume 941.2 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' '-x,-y,-z' 'x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Bi3+ 3.000 V5+ 5.000 Cl1- -1.000 O2- -2.000 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 Bi1 Bi3+ 2 e 0.30514(6) 0.25 0.21706(5) 1. 0 d Bi2 Bi3+ 2 e 0.54312(6) 0.25 0.65271(5) 1. 0 d Bi3 Bi3+ 2 e 0.86075(6) 0.25 0.66356(5) 1. 0 d Bi4 Bi3+ 2 e 0.95414(6) 0.25 0.15650(5) 1. 0 d Bi5 Bi3+ 2 e 0.61437(6) 0.25 0.20042(6) 1. 0 d Bi6 Bi3+ 2 e 0.26125(6) 0.25 0.47071(5) 1. 0 d Bi7 Bi3+ 2 e 0.26166(6) 0.25 0.95538(5) 1. 0 d Bi8 Bi3+ 2 e 0.96168(6) 0.25 0.41215(5) 1. 0 d Bi9 Bi3+ 4 f 0.55723(8) 0.3057(2) 0.91299(8) 0.5 0 d V1 V5+ 2 e 0.1984(2) 0.25 0.7196(2) 1. 0 d V2 V5+ 2 e 0.8609(3) 0.25 0.9070(3) 1. 0 d Cl1 Cl1- 2 e 0.5715(8) 0.25 0.4330(5) 1. 0 d O1 O2- 4 f 0.5995(8) -0.003(2) 0.0861(7) 1. 0 d O2 O2- 4 f 0.4538(7) -0.001(2) 0.2279(7) 1. 0 d O3 O2- 4 f 0.2950(8) 0.505(2) 0.3599(7) 1. 0 d O4 O2- 4 f 0.1047(8) 0.493(2) 0.4526(7) 1. 0 d O5 O2- 2 e 0.3613(15) 0.25 0.0768(14) 1. 0 d O6 O2- 2 e 0.7612(16) 0.25 0.8196(15) 1. 0 d O7 O2- 4 f 0.1872(10) 0.004(3) 0.2101(9) 1. 0 d O8 O2- 2 e 0.0466(15) 0.25 0.2814(13) 1. 0 d O9 O2- 2 e 0.0975(17) 0.25 0.6333(15) 1. 0 d O10 O2- 2 e 0.3311(16) 0.25 0.6865(15) 1. 0 d O11 O2- 4 f 0.9880(18) 0.151(5) 0.8818(16) 0.5 0 d O12 O2- 4 f 0.8725(18) 0.586(5) 0.9136(16) 0.5 0 d O13 O2- 4 f 0.8109(20) 0.165(5) 1.0025(17) 0.5 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 Bi1 0.0061(3) 0. 0.0004(2) 0.0112(4) 0. 0.0096(4) Bi2 0.0085(3) 0. -0.0010(2) 0.0092(4) 0. 0.0064(3) Bi3 0.0080(3) 0. 0.0010(2) 0.0216(5) 0. 0.0067(3) Bi4 0.0064(3) 0. 0.0004(2) 0.0238(5) 0. 0.0068(3) Bi5 0.0074(3) 0. 0.0005(3) 0.0250(5) 0. 0.0096(4) Bi6 0.0102(3) 0. -0.0006(2) 0.0163(4) 0. 0.0055(3) Bi7 0.0075(3) 0. 0.0001(2) 0.0114(4) 0. 0.0069(3) Bi8 0.0078(3) 0. 0.0005(2) 0.0112(4) 0. 0.0099(4) Bi9 0.0095(4) 0.0044(4) 0.0041(4) 0.0158(9) 0.0083(5) 0.0221(5) V1 0.006(1) 0. -0.001(1) 0.008(2) 0. 0.008(2) V2 0.006(1) 0. .000(1) 0.032(2) 0. 0.006(1) Cl1 0.081(6) 0. 0.0004(4) 0.026(4) 0. 0.022(4) _refine_ls_R_factor_all 0.035 _cod_database_code 1004152 _journal_paper_doi 10.1006/jssc.1997.7644