#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2002266.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_2002266 _chemical_name_systematic 'Disamarium cobalt oxide' _chemical_formula_structural 'Sm2 Co O4' _chemical_formula_sum 'Co O4 Sm2' _publ_section_title ; Ein Beitrag zur Chemie der Oxocobaltate(II): La2 Co O4, Sm2 Co O4 ; loop_ _publ_author_name 'Lehmann, U' 'Mueller-Buschbaum, Hk' _journal_name_full ; Zeitschrift fuer Anorganische und Allgemeine Chemie ; _journal_volume 470 _journal_year 1980 _journal_page_first 59 _journal_page_last 63 _cell_length_a 5.312 _cell_length_b 5.363 _cell_length_c 11.869 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 338.1 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'F m m 2' _symmetry_Int_Tables_number 42 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' '-x,y,z' 'x,-y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '-x,1/2-y,1/2+z' '1/2-x,-y,1/2+z' '1/2-x,1/2-y,z' '-x,1/2+y,1/2+z' '1/2-x,y,1/2+z' '1/2-x,1/2+y,z' 'x,1/2-y,1/2+z' '1/2+x,-y,1/2+z' '1/2+x,1/2-y,z' loop_ _atom_type_symbol _atom_type_oxidation_number Sm3+ 3.000 Co2+ 2.000 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 Sm1 Sm3+ 4 a 0. 0. 0.3558 1. 0 d Sm2 Sm3+ 4 a 0. 0. 0.6345 1. 0 d Co1 Co2+ 4 a 0. 0. 0. 1. 0 d O1 O2- 8 b 0.25 0.25 0. 1. 0 d O2 O2- 4 a 0. 0. 0.164 0.5 0 d O3 O2- 4 a 0. 0. 0.8364 0.5 0 d O4 O2- 4 a 0. 0. 0.177 0.5 0 d O5 O2- 4 a 0. 0. 0.8232 0.5 0 d _refine_ls_R_factor_all 0.109