#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002477.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_2002477 _chemical_name_systematic 'Dibarium copper(I) dioxide iodide' _chemical_formula_structural 'Ba2 Cu O2 I' _chemical_formula_sum 'Ba2 Cu I O2' _publ_section_title ; Ba2 Cu O2 I: Eine Verbindung mit neuem Strukturtyp und ein Beitrag ueber Ba2 Cu O2 Br mit Ba2 Cu O2 Cl-Struktur ; loop_ _publ_author_name 'Boehlke, A' 'Mueller-Buschbaum, Hk' _journal_name_full 'Journal of the Less-Common Metals' _journal_volume 158 _journal_year 1990 _journal_page_first 311 _journal_page_last 317 _cell_length_a 11.040(3) _cell_length_b 4.370(1) _cell_length_c 13.980(5) _cell_angle_alpha 90 _cell_angle_beta 91.290(24) _cell_angle_gamma 90 _cell_volume 674.3 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'P 1 21/m 1' _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,1/2+y,-z' '-x,-y,-z' 'x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Cu1+ 1.000 I1- -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 Ba1 Ba2+ 2 e 0.5819(5) 0.25 0.4054(4) 1. 0 d Ba2 Ba2+ 2 e 0.1703(4) 0.25 0.8556(3) 1. 0 d Ba3 Ba2+ 2 e 0.0892(4) 0.25 0.3199(3) 1. 0 d Ba4 Ba2+ 2 e 0.7010(4) 0.25 0.8957(3) 1. 0 d Cu1 Cu1+ 2 e 0.6680(8) 0.25 0.6546(7) 1. 0 d Cu2 Cu1+ 2 e 0.0646(9) 0.25 0.0904(7) 1. 0 d I1 I1- 2 e 0.5627(6) 0.25 0.1438(4) 1. 0 d I2 I1- 2 e 0.1522(5) 0.25 0.5854(4) 1. 0 d O1 O2- 2 e 0.532(3) 0.25 0.576(3) 1. 0 d O2 O2- 2 e 0.943(4) 0.25 0.175(3) 1. 0 d O3 O2- 2 e 0.808(4) 0.25 0.730(4) 1. 0 d O4 O2- 2 e 0.209(4) 0.25 0.033(3) 1. 0 d _refine_ls_R_factor_all 0.055