#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/12/1001256.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_1001256 _chemical_name_systematic 'Tin tungsten oxide (.3/1/3)' _chemical_formula_structural 'Sn.3 W O3' _chemical_formula_sum 'O3 Sn0.3 W' _[local]_cod_chemical_formula_sum_orig 'O3 Sn.3 W' _publ_section_title ; Comportement de Sn(II) dans les bronzes quadratiques de tungstene. Surstructure de Sn~.3~ W O~3~ ; loop_ _publ_author_name 'Goreaud, M' 'Labbe, P' 'Monfort, Y' 'Raveau, B' _journal_name_full 'Revue de Chimie Minerale' _journal_coden_ASTM RVCMA8 _journal_volume 17 _journal_year 1980 _journal_page_first 79 _journal_page_last 87 _cell_length_a 12.25 _cell_length_b 12.25 _cell_length_c 3.83 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 574.7 _cell_formula_units_Z 10 _symmetry_space_group_name_H-M 'P 4/m b m' _symmetry_Int_Tables_number 127 _symmetry_cell_setting tetragonal 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' '-y,x,z' 'y,-x,z' '1/2+y,1/2+x,z' '1/2-y,1/2-x,z' '-x,-y,-z' 'x,y,-z' '1/2-x,1/2+y,-z' '1/2+x,1/2-y,-z' 'y,-x,-z' '-y,x,-z' '1/2-y,1/2-x,-z' '1/2+y,1/2+x,-z' loop_ _atom_type_symbol _atom_type_oxidation_number W5+ 5.400 Sn2+ 2.000 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 W1 W5+ 8 j 0.07561(6) 0.20464(6) 0.5 1. 0 d W2 W5+ 2 c 0. 0.5 0.5 1. 0 d Sn1 Sn2+ 4 g 0.1528(9) 0.6528(9) 0. 0.32(3) 0 d Sn2 Sn2+ 8 i 0.1098(22) 0.6794(21) 0. 0.06(1) 0 d Sn3 Sn2+ 4 g 0.2060(9) 0.7060(9) 0. 0.21(2) 0 d O1 O2- 8 i 0.272(18) 0.452(16) 0. 0.25 0 d O2 O2- 8 i 0.306(6) 0.408(7) 0. 0.25 0 d O3 O2- 8 i 0.270(17) 0.412(15) 0. 0.25 0 d O4 O2- 8 i 0.286(13) 0.438(17) 0. 0.25 0 d O5 O2- 4 g 0.021(2) 0.521(2) 0. 0.5 0 d O6 O2- 16 l -0.003(2) 0.346(2) 0.403(6) 0.5 0 d O7 O2- 16 l 0.433(2) 0.358(2) 0.432(5) 0.5 0 d O8 O2- 8 k 0.287(3) 0.787(3) 0.424(12) 0.5 0 d _refine_ls_R_factor_all 0.076 _cod_database_code 1001256