#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002294.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_2002294 _chemical_name_systematic 'Cobalt niobium oxide (.7/1.3/4)' _chemical_formula_structural 'Co0.66 Nb1.33 O4' _chemical_formula_sum 'Co.66 Nb1.33 O4' _publ_section_title ; Ein Beitrag zur Kristallchemie der Kobaltoxoniobate: Co Nb2 O6 mit Rutilstruktur ; loop_ _publ_author_name 'Lehmann, U' 'Mueller-Buschbaum, Hk' _journal_name_full ; Monatshefte fuer Chemie und verwandte Teile anderer Wissenschaften (109,1978-) ; _journal_volume 111 _journal_year 1980 _journal_page_first 1225 _journal_page_last 1227 _cell_length_a 4.726 _cell_length_b 4.726 _cell_length_c 3.054 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 68.2 _cell_formula_units_Z 1 _symmetry_space_group_name_H-M 'P 42/m n m' _symmetry_Int_Tables_number 136 _symmetry_cell_setting tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2+z' '-x,-y,-z' 'x,y,-z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' 'y,x,z' '-y,-x,z' '1/2-y,1/2+x,1/2+z' '1/2+y,1/2-x,1/2+z' '-y,-x,-z' 'y,x,-z' '1/2+y,1/2-x,1/2-z' '1/2-y,1/2+x,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Co2+ 2.000 Nb5+ 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 Co1 Co2+ 2 a 0. 0. 0. 0.33 0 d Nb1 Nb5+ 2 a 0. 0. 0. 0.67 0 d O1 O2- 4 f 0.302 0.302 0. 1. 0 d _refine_ls_R_factor_all 0.066