#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/1/1001602.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_1001602 _chemical_name_systematic 'Molybdenum(III) catena-phosphate' _chemical_formula_structural 'Mo (P O3)3' _chemical_formula_sum 'Mo O9 P3' _publ_section_title ; Structure of the trivalent molybdenum metaphosphate Mo(PO~3~)~3~ ; loop_ _publ_author_name 'Watson, I M' 'Borel, M M' 'Chardon, J' 'Leclaire, A' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 111 _journal_year 1994 _journal_page_first 253 _journal_page_last 256 _cell_length_a 10.819(1) _cell_length_b 19.515(3) _cell_length_c 9.609(1) _cell_angle_alpha 90 _cell_angle_beta 97.74(1) _cell_angle_gamma 90 _cell_volume 2010.3 _cell_formula_units_Z 12 _symmetry_space_group_name_H-M 'I 1 a 1' _symmetry_Int_Tables_number 9 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,-y,z' '1/2+x,1/2+y,1/2+z' 'x,1/2-y,1/2+z' loop_ _atom_type_symbol _atom_type_oxidation_number Mo3+ 3.000 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 Mo1 Mo3+ 4 a 0. 0.17096(1) 0. 1. 0 d Mo2 Mo3+ 4 a 0.50301(3) 0.16133(1) 0.00075(4) 1. 0 d Mo3 Mo3+ 4 a 0.48049(2) 0.99422(1) 0.51493(3) 1. 0 d P1 P5+ 4 a 0.13457(8) 0.11402(4) 0.32050(9) 1. 0 d P2 P5+ 4 a 0.34401(8) 0.11293(4) 0.69318(9) 1. 0 d P3 P5+ 4 a 0.13263(8) 0.05395(4) 0.82716(9) 1. 0 d P4 P5+ 4 a 0.72401(8) 0.10814(5) 0.5176(1) 1. 0 d P5 P5+ 4 a 0.34834(8) 0.05238(4) 0.19737(9) 1. 0 d P6 P5+ 4 a 0.64779(8) 0.22342(4) 0.31077(9) 1. 0 d P7 P5+ 4 a 0.85918(8) 0.21809(4) 0.6848(1) 1. 0 d P8 P5+ 4 a 0.26594(8) 0.22652(4) 0.4909(1) 1. 0 d P9 P5+ 4 a 0.75198(9) 0.06020(5) -0.0035(1) 1. 0 d O1 O2- 4 a 0.8906(2) 0.2532(1) 0.0504(3) 1. 0 d O2 O2- 4 a -0.0341(3) 0.1943(1) 0.7884(3) 1. 0 d O3 O2- 4 a 0.8379(3) 0.1130(2) -0.0451(3) 1. 0 d O4 O2- 4 a 0.1043(3) 0.0851(2) -0.0401(3) 1. 0 d O5 O2- 4 a 0.1528(3) 0.2380(2) 0.0247(4) 1. 0 d O6 O2- 4 a 0.0362(3) 0.1427(2) 0.2132(3) 1. 0 d O7 O2- 4 a 0.5501(3) 0.2149(2) 0.1877(3) 1. 0 d O8 O2- 4 a 0.3670(3) 0.2328(2) -0.0583(3) 1. 0 d O9 O2- 4 a 0.6321(3) 0.2191(2) -0.0925(3) 1. 0 d O10 O2- 4 a 0.6346(3) 0.0826(2) 0.0476(4) 1. 0 d O11 O2- 4 a 0.3702(3) 0.1083(2) 0.0999(3) 1. 0 d O12 O2- 4 a 0.4491(3) 0.1138(2) 0.8090(3) 1. 0 d O13 O2- 4 a 0.6278(3) 0.0623(2) 0.5629(4) 1. 0 d O14 O2- 4 a 0.4462(3) 0.0395(2) 0.3182(3) 1. 0 d O15 O2- 4 a 0.5224(3) -0.0364(2) 0.7248(3) 1. 0 d O16 O2- 4 a 0.5926(3) -0.0818(2) 0.4456(3) 1. 0 d O17 O2- 4 a 0.3520(3) 0.0619(2) 0.5803(3) 1. 0 d O18 O2- 4 a 0.3382(3) -0.0782(2) 0.4736(4) 1. 0 d O19 O2- 4 a 0.2163(3) 0.0604(2) 0.2492(3) 1. 0 d O20 O2- 4 a 0.2354(3) 0.1710(2) 0.3725(3) 1. 0 d O21 O2- 4 a 0.3251(3) 0.1866(2) 0.6279(3) 1. 0 d O22 O2- 4 a 0.2165(3) 0.1048(2) 0.7544(4) 1. 0 d O23 O2- 4 a 0.2226(3) -0.0102(2) 0.8662(3) 1. 0 d O24 O2- 4 a 0.6582(3) 0.1538(2) 0.3944(4) 1. 0 d O25 O2- 4 a 0.7585(3) 0.1599(1) 0.6473(3) 1. 0 d O26 O2- 4 a 0.3303(3) -0.0174(2) 0.1161(3) 1. 0 d O27 O2- 4 a 0.7810(2) 0.2728(1) 0.7586(3) 1. 0 d _refine_ls_R_factor_all 0.024 _cod_database_code 1001602