#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001821.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_1001821 _chemical_name_systematic 'Phosphorus tungsten oxide (4/24/80)' _chemical_formula_structural 'P4 W24 O80' _chemical_formula_sum 'O80 P4 W24' _publ_section_title ; Structural investigation of P4 W24 O80: A new monophosphate tungsten bronze ; loop_ _publ_author_name 'Roussel, P' 'Mather, G' 'Domenges, B' 'Groult, D' 'Labbe, P' _journal_name_full 'Acta Crystallographica B (39,1983-)' _journal_coden_ASTM ASBSDK _journal_volume 54 _journal_year 1998 _journal_page_first 365 _journal_page_last 375 _cell_length_a 5.312(1) _cell_length_b 6.5557(8) _cell_length_c 42.196(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1469.4 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_Int_Tables_number 19 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2-x,-y,1/2+z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number W6+ 5.833 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 a 0.2431(7) 0.4272(2) 0.69885(3) 1. 0 d W2 W6+ 4 a 0.251(1) 0.0996(2) 0.62523(3) 1. 0 d W3 W6+ 4 a 0.2526(8) 0.7578(2) 0.55324(3) 1. 0 d W4 W6+ 4 a 0.2622(6) 0.4137(3) 0.48215(3) 1. 0 d W5 W6+ 4 a 0.7626(7) 0.4299(2) 0.58941(3) 1. 0 d W6 W6+ 4 a 0.7592(6) 0.7693(2) 0.66258(3) 1. 0 d P1 P5+ 4 a 0.762(3) 0.1144(8) 0.7243(1) 1. 0 d O1 O2- 4 a 0.73(1) 0.058(3) 0.7590(5) 1. 0 d O2 O2- 4 a 0.547(7) 0.263(5) 0.7170(8) 1. 0 d O3 O2- 4 a 0.025(5) 0.211(4) 0.7193(7) 1. 0 d O4 O2- 4 a -0.022(5) 0.566(4) 0.6888(6) 1. 0 d O5 O2- 4 a 0.477(5) 0.609(4) 0.6837(6) 1. 0 d O6 O2- 4 a 0.26(1) 0.258(3) 0.6649(5) 1. 0 d O7 O2- 4 a 0.537(6) 0.946(4) 0.6466(7) 1. 0 d O8 O2- 4 a 0.038(6) 0.902(5) 0.6487(7) 1. 0 d O9 O2- 4 a 0.469(6) 0.269(4) 0.6064(6) 1. 0 d O10 O2- 4 a -0.036(5) 0.244(3) 0.6166(5) 1. 0 d O11 O2- 4 a 0.269(8) -0.066(3) 0.5920(4) 1. 0 d O12 O2- 4 a 0.547(6) 0.626(4) 0.5735(7) 1. 0 d O13 O2- 4 a 0.043(6) 0.564(4) 0.5744(6) 1. 0 d O14 O2- 4 a 0.475(6) 0.935(4) 0.5321(5) 1. 0 d O15 O2- 4 a -0.037(5) 0.898(4) 0.5412(5) 1. 0 d O16 O2- 4 a 0.233(6) 0.591(3) 0.5181(4) 1. 0 d O17 O2- 4 a 0.542(5) 0.281(3) 0.4988(6) 1. 0 d O18 O2- 4 a 0.772(7) 0.256(4) 0.5556(6) 1. 0 d O19 O2- 4 a 0.778(7) 0.582(4) 0.6302(5) 1. 0 d O20 O2- 4 a 0.726(7) -0.086(3) 0.7044(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 0.0084(4) 0.0055(8) -0.0043(1) 0.0081(2) -0.00256(3) 0.005773(5) W2 0.0092(5) 0.0045(9) -0.0056(1) 0.0075(2) -0.00156(3) 0.007036(5) W3 0.0110(5) -0.002(1) 0.0042(2) 0.0099(2) -0.00233(2) 0.008389(5) W4 0.0051(5) 0.0011(6) -0.00503(9) 0.0115(2) -0.00196(3) 0.008840(5) W5 0.0099(7) -0.0026(6) 0.00597(9) 0.0088(2) -0.00101(3) 0.007397(6) W6 0.0093(6) -0.0027(7) 0.0019(1) 0.0066(2) -0.00130(3) 0.006494(5) _refine_ls_R_factor_all 0.0284 _cod_database_code 1001821