#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/01/1000117.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_1000117 _chemical_name_systematic 'Trilithium tetraoxodicuprate' _chemical_formula_structural 'Li3 (Cu2 O4)' _chemical_formula_sum 'Cu2 Li3 O4' _publ_section_title ; The structure of Li3 Cu2 O4, a compound with formal mixed valence ; loop_ _publ_author_name 'Berger, R' 'Oennerud, P' 'Laligant, Y' 'Le Bail, A' _journal_name_full 'Journal of Alloys Compd.' _journal_coden_ASTM JALCEU _journal_volume 190 _journal_year 1993 _journal_page_first 295 _journal_page_last 299 _cell_length_a 9.946(5) _cell_length_b 2.778(2) _cell_length_c 7.260(5) _cell_angle_alpha 90 _cell_angle_beta 119.10(2) _cell_angle_gamma 90 _cell_volume 175.3 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1.000 Cu2+ 2.500 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 Li1 Li1+ 2 c 0. 0. 0.5 1. 0 d Li2 Li1+ 4 i 0.362(2) 0. 0.132(2) 1. 0 d Cu1 Cu2+ 4 i 0.1609(1) 0. 0.2729(3) 1. 0 d O1 O2- 4 i 0.5671(6) 0. 0.3442(8) 1. 0 d O2 O2- 4 i 0.2564(5) 0. 0.8211(8) 1. 0 d _refine_ls_R_factor_all 0.076 _cod_database_code 1000117