#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/08/1530867.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_1530867 loop_ _publ_author_name 'Thackeray, M.M.' 'de Picciotto, L.A.' 'Goodenough, J.B.' 'Bruce, P.G.' 'David, W.I.F.' _publ_section_title ; Structural refinement of delithiated Li V O2 by neutron diffraction ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 285 _journal_page_last 290 _journal_volume 67 _journal_year 1987 _chemical_formula_sum 'Li0.19 O2 V' _chemical_name_systematic 'Li.19 V O2' _space_group_IT_number 166 _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 3 _cell_length_a 2.878 _cell_length_b 2.878 _cell_length_c 14.189 _cell_volume 101.780 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Thackeray_JSSCBI_1987_1402.cif _cod_data_source_block Li0.19O2V1 _cod_original_cell_volume 101.7804 _cod_original_formula_sum 'Li0.19 O2 V1' _cod_database_code 1530867 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z y,x,-z -x,-x+y,-z x-y,-y,-z -x,-y,-z y,-x+y,-z x-y,x,-z -y,-x,z x,x-y,z -x+y,y,z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 y+2/3,x+1/3,-z+1/3 -x+2/3,-x+y+1/3,-z+1/3 x-y+2/3,-y+1/3,-z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 -y+2/3,-x+1/3,z+1/3 x+2/3,x-y+1/3,z+1/3 -x+y+2/3,y+1/3,z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 y+1/3,x+2/3,-z+2/3 -x+1/3,-x+y+2/3,-z+2/3 x-y+1/3,-y+2/3,-z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 -y+1/3,-x+2/3,z+2/3 x+1/3,x-y+2/3,z+2/3 -x+y+1/3,y+2/3,z+2/3 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv V2 V+3 0 0 0 0.33 0.0 Li1 Li+1 0 0 0 0.19 0.0 V1 V+3 0 0 0.5 0.67 0.0 O1 O-2 0 0 0.2464 1 0.0