#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/28/2002837.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_2002837 _chemical_name_systematic ; Barium cadmium oxovanadium bis(phosphate(V)) ; _chemical_formula_structural 'Ba Cd (V O) (P O4)2' _chemical_formula_sum 'Ba Cd O9 P2 V' _publ_section_title ; Zum Ba Zn (V O) (P O4)2-Typ verwandte, jedoch isotype Vanadylphosphate: Sr Zn (V O) (P O4)2 und Ba Cd (V O) (P O4)2. ; loop_ _publ_author_name 'Mueller-Buschbaum, Hk' 'Meyer, S' 'Mertens, B' _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_volume 52 _journal_year 1997 _journal_page_first 985 _journal_page_last 988 _cell_length_a 8.838(4) _cell_length_b 8.915(4) _cell_length_c 19.37398(900) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 1526.5 _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 Ba2+ 2.000 Cd2+ 2.000 V4+ 4.000 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 Ba1 Ba2+ 8 c 0.18098(9) 0.98185(8) 0.41775(4) 1. 0 d Cd1 Cd2+ 8 c 0.17880(11) 0.87766(10) 0.09038(5) 1. 0 d V1 V4+ 8 c 0.0009(2) 0.1451(2) 0.22485(10) 1. 0 d P1 P5+ 8 c 0.2522(4) 0.3932(3) 0.2461(2) 1. 0 d P2 P5+ 8 c 0.4424(4) 0.7903(4) 0.5238(2) 1. 0 d O1 O2- 8 c 0.0897(11) 0.6691(11) 0.4417(5) 1. 0 d O2 O2- 8 c 0.1482(10) 0.8035(11) 0.2969(4) 1. 0 d O3 O2- 8 c 0.3044(12) 0.8867(11) 0.5475(5) 1. 0 d O4 O2- 8 c 0.0119(10) 0.1413(10) 0.3069(4) 1. 0 d O5 O2- 8 c 0.4024(10) 0.6253(10) 0.5400(4) 1. 0 d O6 O2- 8 c 0.3534(9) 0.4843(10) 0.1951(4) 1. 0 d O7 O2- 8 c 0.4579(12) 0.8058(11) 0.4438(5) 1. 0 d O8 O2- 8 c 0.1577(10) 0.4939(10) 0.2928(4) 1. 0 d O9 O2- 8 c 0.1582(10) 0.2943(10) 0.1982(4) 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 Ba1 0.0144(3) -0.0026(3) 0.0006(3) 0.0069(3) -0.0003(3) 0.0211(3) Cd1 0.0155(4) 0.0002(4) 0.0005(4) 0.0127(5) 0.0003(4) 0.0216(5) P1 0.0121(13) 0.0032(13) 0.0006(14) 0.0039(12) 0.0004(14) 0.0169(13) P2 0.0142(14) -0.0020(14) 0.0006(14) 0.0020(13) 0.0019(13) 0.027(2) _refine_ls_R_factor_all 0.1081 _cod_database_code 2002837