#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1001610.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_1001610 _chemical_name_systematic ; Rubidium oxide oxomolybdenum phosphate (3/2/4/4) ; _chemical_formula_structural 'Rb3 O2 (Mo O)4 (P O4)4' _chemical_formula_sum 'Mo4 O22 P4 Rb3' _publ_section_title ; Mixed valent molybdenum monophosphates with an intersecting tunnel structure: A~3~O~2~(MoO)~4~(PO~4~)~4~ (A=Rb, Tl) ; loop_ _publ_author_name 'Borel, M M' 'Leclaire, A' 'Guesdon, A' 'Grandin, A' 'Raveau, B' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 112 _journal_year 1994 _journal_page_first 15 _journal_page_last 21 _cell_length_a 14.222(1) _cell_length_b 14.223(1) _cell_length_c 19.22699(400) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 3889.2 _cell_formula_units_Z 8 _exptl_crystal_density_meas 3.7 _symmetry_space_group_name_H-M 'C 2 2 21' _symmetry_Int_Tables_number 20 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,-z' '-x,-y,1/2+z' '-x,y,1/2-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,-z' '1/2-x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Rb1+ 1.000 Mo5+ 5.250 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 Rb1 Rb1+ 8 c 0.05358(9) 0.44118(9) 0.12649(7) 1. 0 d Rb2 Rb1+ 4 a 0.2081(2) 0. 0.5 1. 0 d Rb3 Rb1+ 8 c 0.44128(9) 0.44653(9) 0.37644(7) 1. 0 d Rb4 Rb1+ 4 b 0.5 0.2084(2) 0.25 1. 0 d Mo1 Mo5+ 8 c 0.19029(5) 0.32595(5) 0.31033(4) 1. 0 d Mo2 Mo5+ 8 c 0.17406(5) 0.19026(5) 0.06031(4) 1. 0 d Mo3 Mo5+ 8 c 0.42511(5) 0.18052(5) 0.06374(4) 1. 0 d Mo4 Mo5+ 8 c 0.18057(5) 0.07492(5) 0.31366(4) 1. 0 d P1 P5+ 8 c 0.0526(2) 0.2087(2) 0.4196(1) 1. 0 d P2 P5+ 8 c 0.3451(1) 0.1996(2) 0.4100(1) 1. 0 d P3 P5+ 8 c 0.3005(2) 0.3450(2) 0.1601(1) 1. 0 d P4 P5+ 8 c 0.2917(2) 0.0530(2) 0.1696(1) 1. 0 d O1 O2- 8 c 0.1026(5) 0.3734(5) 0.2637(4) 1. 0 d O2 O2- 8 c 0.1783(4) 0.2008(5) 0.2870(3) 1. 0 d O3 O2- 8 c 0.1098(5) 0.2929(5) 0.3950(4) 1. 0 d O4 O2- 8 c 0.2959(5) 0.3436(4) 0.2403(3) 1. 0 d O5 O2- 8 c 0.2192(5) 0.4535(5) 0.3576(4) 1. 0 d O6 O2- 8 c 0.3027(5) 0.2869(4) 0.3773(4) 1. 0 d O7 O2- 8 c 0.1262(5) 0.1034(5) 0.0135(4) 1. 0 d O8 O2- 8 c 0.0479(5) 0.2190(5) 0.1073(3) 1. 0 d O9 O2- 8 c 0.2065(5) 0.1099(5) 0.1445(4) 1. 0 d O10 O2- 8 c 0.1558(4) 0.2954(5) -0.0094(3) 1. 0 d O11 O2- 8 c 0.2990(5) 0.1780(5) 0.0366(3) 1. 0 d O12 O2- 8 c 0.2117(4) 0.3032(5) 0.1276(4) 1. 0 d O13 O2- 8 c 0.4685(5) 0.0966(5) 0.0127(4) 1. 0 d O14 O2- 8 c 0.4484(4) 0.2910(5) 0.0004(3) 1. 0 d O15 O2- 8 c 0.5509(4) 0.1967(6) 0.1142(3) 1. 0 d O16 O2- 8 c 0.3869(5) 0.0956(5) 0.1465(4) 1. 0 d O17 O2- 8 c 0.3896(4) 0.2944(5) 0.1376(3) 1. 0 d O18 O2- 8 c 0.0959(5) 0.0307(5) 0.2628(4) 1. 0 d O19 O2- 8 c 0.0935(5) 0.1133(5) 0.3967(4) 1. 0 d O20 O2- 8 c 0.1954(6) -0.0499(5) 0.3632(3) 1. 0 d O21 O2- 8 c 0.2919(4) 0.0507(4) 0.2502(4) 1. 0 d O22 O2- 8 c 0.2945(5) 0.1105(4) 0.3876(3) 1. 0 d _refine_ls_R_factor_all 0.029