#------------------------------------------------------------------------------ #$Date: 2012-02-28 12:14:52 +0000 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: svn://www.crystallography.net/cod/cif/1/00/16/1001644.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_1001644 _chemical_name_systematic ; Tripotassium tetramolybdo(V)pentaphosphate(V) ; _chemical_formula_structural 'K3 (Mo4 P5 O24)' _chemical_formula_sum 'K3 Mo4 O24 P5' _publ_section_title ; A Mo(V) monophosphate with a tunnel structure: K3 (Mo O)4 (P O4)5 ; loop_ _publ_author_name 'Hoareau, T' 'Leclaire, A' 'Borel, M M' 'Grandin, A' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 114 _journal_year 1995 _journal_page_first 61 _journal_page_last 65 _cell_length_a 9.676(2) _cell_length_b 14.366(2) _cell_length_c 28.39099(500) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3946.5 _cell_formula_units_Z 8 _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '1/2+x,1/2-y,-z' '-x,1/2+y,1/2-z' '1/2-x,-y,1/2+z' '-x,-y,-z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Mo5+ 5.000 P5+ 5.000 K1+ 1.000 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 Mo5+ 8 c 0.08166(5) 0.07282(3) 0.13996(2) 1. 0 d Mo2 Mo5+ 8 c 0.42492(5) 0.39753(3) 0.35521(2) 1. 0 d Mo3 Mo5+ 8 c 0.15227(5) 0.18304(3) 0.45592(2) 1. 0 d Mo4 Mo5+ 8 c 0.49008(5) 0.22201(3) 0.20472(2) 1. 0 d P1 P5+ 8 c 0.0978(1) 0.38266(9) 0.38551(5) 1. 0 d P2 P5+ 8 c 0.4091(1) 0.09741(9) 0.10587(4) 1. 0 d P3 P5+ 8 c 0.6632(1) 0.28253(9) 0.30368(4) 1. 0 d P4 P5+ 8 c 0.4813(1) 0.24566(9) 0.44649(4) 1. 0 d P5 P5+ 8 c 0.2861(1) 0.17366(9) 0.34431(5) 1. 0 d K1 K1+ 8 c 0.1457(2) 0.46816(9) 0.26185(5) 1. 0 d K2 K1+ 8 c 0.2861(2) 0.3334(1) 0.08124(6) 1. 0 d K3 K1+ 8 c 0.2373(2) 0.4115(1) 0.49747(6) 1. 0 d O1 O2- 8 c 0.1371(5) 0.0098(3) 0.1856(2) 1. 0 d O2 O2- 8 c 0.0077(4) -0.0384(3) 0.1032(1) 1. 0 d O3 O2- 8 c 0.2570(4) 0.0661(3) 0.0997(1) 1. 0 d O4 O2- 8 c 0.8898(4) 0.0943(3) 0.1645(1) 1. 0 d O5 O2- 8 c 0.1438(5) 0.1921(3) 0.1701(2) 1. 0 d O6 O2- 8 c 0.0109(5) 0.1590(3) 0.0821(1) 1. 0 d O7 O2- 8 c 0.3879(5) 0.4412(3) 0.3022(2) 1. 0 d O8 O2- 8 c 0.2443(4) 0.4250(3) 0.3874(2) 1. 0 d O9 O2- 8 c 0.6232(4) 0.3650(3) 0.3358(2) 1. 0 d O10 O2- 8 c 0.5019(5) 0.5137(3) 0.3826(2) 1. 0 d O11 O2- 8 c 0.3590(5) 0.2673(3) 0.3433(2) 1. 0 d O12 O2- 8 c 0.4968(5) 0.3374(3) 0.4198(1) 1. 0 d O13 O2- 8 c 0.1932(5) 0.0852(3) 0.4847(2) 1. 0 d O14 O2- 8 c 0.3371(4) 0.2434(3) 0.4697(2) 1. 0 d O15 O2- 8 c 0.2136(4) 0.1566(3) 0.3916(1) 1. 0 d O16 O2- 8 c -0.0450(4) 0.1391(3) 0.4418(1) 1. 0 d O17 O2- 8 c 0.0909(4) 0.2533(3) 0.5136(1) 1. 0 d O18 O2- 8 c 0.0822(5) 0.3135(3) 0.4260(1) 1. 0 d O19 O2- 8 c 0.4338(5) 0.1308(3) 0.2347(2) 1. 0 d O20 O2- 8 c 0.4192(5) 0.1758(3) 0.1419(2) 1. 0 d O21 O2- 8 c 0.6789(4) 0.1668(3) 0.1948(1) 1. 0 d O22 O2- 8 c 0.3143(4) 0.2975(3) 0.2099(1) 1. 0 d O23 O2- 8 c 0.5726(5) 0.2910(3) 0.2597(1) 1. 0 d O24 O2- 8 c 0.5665(5) 0.3403(3) 0.1624(1) 1. 0 d _refine_ls_R_factor_all 0.027 _cod_database_code 1001644