#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000067.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_1000067 _chemical_name_systematic 'Lithium antimony(V) tungstate' _chemical_formula_structural 'Li Sb W O6' _chemical_formula_sum 'Li O6 Sb W' _publ_section_title ; Ab-initio structure determination of Li Sb W O~6~ by X-ray powder diffraction ; loop_ _publ_author_name 'Le Bail, A' 'Duroy, H' 'Fourquet, J L' _journal_name_full 'Materials Research Bulletin' _journal_coden_ASTM MRBUAC _journal_volume 23 _journal_year 1988 _journal_page_first 447 _journal_page_last 452 _cell_length_a 4.6664(1) _cell_length_b 17.4435(5) _cell_length_c 4.9941(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 406.5 _cell_formula_units_Z 4 _exptl_crystal_density_meas 6.68 _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,1/2-y,1/2+z' '1/2+x,1/2-y,-z' '-x,y,1/2-z' '-x,-y,-z' '1/2+x,1/2+y,1/2-z' '1/2-x,1/2+y,z' 'x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Sb5+ 5.000 W6+ 6.000 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 Li1 Li1+ 4 c 0. 0.0569(14) 0.25 1. 0 d Sb1 Sb5+ 4 c 0. 0.7184(1) 0.25 1. 0 d W1 W6+ 4 c 0. 0.3980(1) 0.25 1. 0 d O1 O2- 8 d 0.2146(14) 0.3652(5) 0.5684(14) 1. 0 d O2 O2- 8 d 0.2379(11) 0.0413(5) 0.6065(14) 1. 0 d O3 O2- 8 d 0.2562(16) 0.2069(5) 0.5755(14) 1. 0 d _refine_ls_R_factor_all 0.0516 _cod_database_code 1000067