#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001678.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_1001678 _chemical_name_systematic 'Tungsten oxide (18/49)' _chemical_formula_structural 'W18 O49' _chemical_formula_sum 'O49 W18' _publ_section_title ; Refinement et nouvelle analyse de la structure de W18 O49 ; loop_ _publ_author_name 'Lamire, M' 'Labbe, P' 'Goreaud, M' 'Raveau, B' _journal_name_full 'Revue de Chimie Minerale' _journal_coden_ASTM RVCMA8 _journal_volume 24 _journal_year 1987 _journal_page_first 369 _journal_page_last 381 _cell_length_a 18.31819(130) _cell_length_b 3.7828(4) _cell_length_c 14.0280(16) _cell_angle_alpha 90 _cell_angle_beta 115.2110(6) _cell_angle_gamma 90 _cell_volume 879.5 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 1 2/m 1' _symmetry_Int_Tables_number 10 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z' '-x,-y,-z' 'x,-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number W5+ 5.440 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+ 2 n 0.07308(6) 0.5 0.00189(7) 1. 0 d W2 W5+ 2 n 0.08618(6) 0.5 0.28606(8) 1. 0 d W3 W5+ 2 n 0.12754(6) 0.5 0.75940(8) 1. 0 d W4 W5+ 2 n 0.22145(6) 0.5 0.57287(8) 1. 0 d W5 W5+ 2 n 0.25608(6) 0.5 0.00971(8) 1. 0 d W6 W5+ 2 n 0.27585(6) 0.5 0.25143(8) 1. 0 d W7 W5+ 2 n 0.35843(6) 0.5 0.86371(8) 1. 0 d W8 W5+ 2 n 0.41397(6) 0.5 0.53803(8) 1. 0 d W9 W5+ 2 n 0.45266(6) 0.5 0.16795(8) 1. 0 d O1 O2- 2 m 0.077(1) 0. 0.004(2) 1. 0 d O2 O2- 2 m 0.081(1) 0. 0.277(1) 1. 0 d O3 O2- 2 m 0.130(2) 0. 0.768(2) 1. 0 d O4 O2- 2 m 0.220(1) 0. 0.579(1) 1. 0 d O5 O2- 2 m 0.256(1) 0. 0.011(2) 1. 0 d O6 O2- 2 m 0.276(1) 0. 0.246(1) 1. 0 d O7 O2- 2 m 0.362(1) 0. 0.875(2) 1. 0 d O8 O2- 2 m 0.413(1) 0. 0.538(2) 1. 0 d O9 O2- 2 m 0.449(1) 0. 0.165(1) 1. 0 d O10 O2- 2 n 0.017(1) 0.5 0.711(2) 1. 0 d O11 O2- 2 n 0.036(1) 0.5 0.121(1) 1. 0 d O12 O2- 2 n 0.136(1) 0.5 0.910(2) 1. 0 d O13 O2- 2 n 0.143(1) 0.5 0.431(2) 1. 0 d O14 O2- 2 n 0.147(1) 0.5 0.641(1) 1. 0 d O15 O2- 2 n 0.195(1) 0.5 0.097(2) 1. 0 d O16 O2- 2 n 0.188(1) 0.5 0.278(2) 1. 0 d O17 O2- 2 n 0.243(1) 0.5 0.859(1) 1. 0 d O18 O2- 2 n 0.306(1) 0.5 0.725(2) 1. 0 d O19 O2- 2 n 0.311(1) 0.5 0.544(1) 1. 0 d O20 O2- 2 n 0.340(1) 0.5 0.165(1) 1. 0 d O21 O2- 2 n 0.351(2) 0.5 0.385(2) 1. 0 d O22 O2- 2 n 0.371(2) 0.5 0.016(2) 1. 0 d O23 O2- 2 n 0.465(2) 0.5 0.879(2) 1. 0 d O24 O2- 2 n 0.514(1) 0.5 0.310(2) 1. 0 d O25 O2- 1 h 0.5 0.5 0.5 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 W1 0.0034(3) 0. 0.0025(3) 0.0022(4) 0. 0.0041(4) W2 0.0045(3) 0. 0.0034(3) 0.0014(4) 0. 0.0056(4) W3 0.0046(3) 0. 0.0035(3) 0.0085(4) 0. 0.0051(4) W4 0.0057(3) 0. 0.0034(3) 0.0028(4) 0. 0.0051(4) W5 0.0036(3) 0. 0.0025(3) 0.0016(4) 0. 0.0047(4) W6 0.0046(3) 0. 0.0029(3) 0.0076(4) 0. 0.0046(4) W7 0.0039(3) 0. 0.0026(3) 0.0029(4) 0. 0.0042(4) W8 0.0056(3) 0. 0.0037(3) 0.0028(4) 0. 0.0062(4) W9 0.0040(3) 0. 0.0025(3) 0.0032(4) 0. 0.0051(4) _refine_ls_R_factor_all 0.046 _cod_database_code 1001678