#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001845.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_1001845 _chemical_name_systematic ; Potassium phosphorus tungsten oxide (1/4/20/67) ; _chemical_formula_structural 'K P4 W20 O67' _chemical_formula_sum 'K O67 P4 W20' _publ_section_title ; Bronzes with a Tunnel Structure Kx P4 O8 (W O3)2m: The Tenth Member of the Series - K P8 W40 O136 ; loop_ _publ_author_name 'Labbe, P' 'Ouachee, D' 'Goreaud, M' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 50 _journal_year 1983 _journal_page_first 163 _journal_page_last 172 _cell_length_a 19.58899(300) _cell_length_b 3.7681(2) _cell_length_c 16.96999(300) _cell_angle_alpha 90 _cell_angle_beta 91.864(14) _cell_angle_gamma 90 _cell_volume 1251.9 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 1 2/c 1' _symmetry_Int_Tables_number 13 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,1/2-z' '-x,-y,-z' 'x,-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number W6+ 5.650 K1+ 1.000 P5+ 5.000 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 W6+ 4 g 0.19986(3) 0.4614(3) 0.29495(4) 1. 0 d W2 W6+ 4 g 0.45919(5) 0.4866(2) 0.39891(5) 1. 0 d W3 W6+ 4 g 0.28959(4) 0.5366(3) 0.49615(4) 1. 0 d W4 W6+ 4 g 0.37252(4) 0.5188(3) 0.19903(4) 1. 0 d W5 W6+ 4 g 0.11661(3) 0.5449(3) 0.09010(4) 1. 0 d K1 K1+ 2 e 0. 0.0070(6) 0.25 0.25 0 d P1 P5+ 4 g 0.0554(5) 0.396(3) 0.3980(6) 0.5 0 d P2 P5+ 4 g 0.0542(5) 0.600(3) 0.3979(6) 0.5 0 d O1 O2- 4 g 0.147(1) 0.460(11) 0.190(2) 0.5 0 d O2 O2- 4 g 0.139(2) 0.582(13) 0.192(2) 0.5 0 d O3 O2- 4 g 0.2779(9) 0.472(6) 0.2444(9) 1. 0 d O4 O2- 4 g 0.231(2) 0.435(11) 0.393(2) 0.5 0 d O5 O2- 4 g 0.237(2) 0.581(12) 0.393(2) 0.5 0 d O6 O2- 4 g 0.102(1) 0.425(7) 0.338(1) 0.5 0 d O7 O2- 4 g 0.105(2) 0.585(12) 0.340(2) 0.5 0 d O8 O2- 4 g 0.3691(9) 0.501(5) 0.446(1) 1. 0 d O9 O2- 4 g 0.325(1) 0.444(8) 0.095(1) 0.5 0 d O10 O2- 4 g 0.328(3) 0.589(14) 0.093(3) 0.5 0 d O11 O2- 4 g 0.1968(9) 0.490(6) 0.045(1) 1. 0 d O12 O2- 4 g 0.4553(8) 0.474(5) 0.1505(9) 1. 0 d O13 O2- 4 g 0.411(1) 0.444(8) 0.298(1) 0.5 0 d O14 O2- 4 g 0.411(2) 0.596(15) 0.298(3) 0.5 0 d O15 O2- 4 g 0.0177(8) 0.480(5) 0.1263(9) 1. 0 d O16 O2- 4 g 0.075(2) 0.40(1) 0.478(2) 0.5 0 d O17 O2- 4 g 0.070(2) 0.580(9) 0.481(2) 0.5 0 d O18 O2- 2 b 0.5 0.5 0. 0.5 0 d O19 O2- 4 g 0.196(2) -0.005(14) 0.303(3) 0.5 0 d O20 O2- 4 g 0.180(2) -0.003(11) 0.278(2) 0.5 0 d O21 O2- 4 g 0.463(1) -0.001(8) 0.406(2) 0.5 0 d O22 O2- 4 g 0.449(2) -0.010(15) 0.388(3) 0.5 0 d O23 O2- 4 g 0.283(2) 0.007(10) 0.505(2) 0.5 0 d O24 O2- 4 g 0.278(2) 0.003(9) 0.477(2) 0.5 0 d O25 O2- 4 g 0.366(2) 0.002(13) 0.182(2) 0.5 0 d O26 O2- 4 g 0.367(2) 0.005(13) 0.210(3) 0.5 0 d O27 O2- 4 g 0.120(2) 0.009(10) 0.098(2) 0.5 0 d O28 O2- 4 g 0.096(2) 0.017(11) 0.078(2) 0.5 0 d O29 O2- 4 g 0.070(5) -0.010(32) 0.413(6) 0.25 0 d O30 O2- 4 g 0.050(3) -0.017(17) 0.366(3) 0.25 0 d K2 K1+ 2 ? -1. -1. -1. 0.25 0 dum _refine_ls_R_factor_all 0.04 _cod_database_code 1001845 _journal_paper_doi 10.1016/0022-4596(83)90184-6