#------------------------------------------------------------------------------ #$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $ #$Revision: 130149 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/00/26/2002636.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_2002636 loop_ _publ_author_name 'Martin, F D' 'Mueller-Buschbaum, Hk' _publ_section_title ; Synthese und Kristallstruktur eines Alkali-Erdalkali-Kupfer-Halogeno- Oxovanadats: K Ba Cu V2 O7 Cl ; _journal_name_full ; Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie, Organische Chemie (42,1987-) ; _journal_page_first 355 _journal_page_last 359 _journal_volume 49 _journal_year 1994 _chemical_formula_structural 'K Ba Cu (V2 O7) Cl' _chemical_formula_sum 'Ba Cl Cu K O7 V2' _chemical_name_systematic 'Potassium barium copper divanadate chloride' _space_group_IT_number 100 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 100 _symmetry_space_group_name_Hall 'P 4 -2ab' _symmetry_space_group_name_H-M 'P 4 b m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.8581(13) _cell_length_b 8.8581(13) _cell_length_c 5.4711(11) _cell_volume 429.3 _refine_ls_R_factor_all 0.088 _cod_database_code 2002636 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,z 1/2+x,1/2-y,z 1/2-x,1/2+y,z -y,x,z y,-x,z 1/2+y,1/2+x,z 1/2-y,1/2-x,z 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 K1 K1+ 4 c 0.1731(2) 0.6731(2) 0.1653 0.5 0 d Ba1 Ba2+ 4 c 0.1731(2) 0.6731(2) 0.1653 0.5 0 d Cu1 Cu2+ 2 a 0. 0. 0.7746(8) 1. 0 d V1 V5+ 4 c 0.3684(3) 0.8684(3) 0.6997(8) 1. 0 d Cl1 Cl1- 2 a 0. 0. 0.3034(10) 1. 0 d O1 O2- 4 c 0.383(1) 0.883(1) 0.394(1) 1. 0 d O2 O2- 8 d 0.199(1) 0.913(1) 0.819(1) 1. 0 d O3 O2- 2 b 0.5 0. 0.837(1) 1. 0 d loop_ _atom_type_symbol _atom_type_oxidation_number K1+ 1.000 Ba2+ 2.000 Cu2+ 2.000 V5+ 5.000 Cl1- -1.000 O2- -2.000