#------------------------------------------------------------------------------ #$Date: 2016-02-21 09:49:01 +0200 (Sun, 21 Feb 2016) $ #$Revision: 176808 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/51/40/1514020.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_1514020 loop_ _publ_author_name 'Akimoto, J.' 'Takahashi, Y.' 'Kijima, N.' 'Gotoh, Y.' _publ_section_title ; Single-crystal X-ray structure analysis of the low temperature form of Li Mn2 O4 ; _journal_coden_ASTM SSIOD3 _journal_name_full 'Solid State Ionics' _journal_page_first 491 _journal_page_last 494 _journal_paper_doi 10.1016/j.ssi.2004.01.051 _journal_volume 172 _journal_year 2004 _chemical_formula_structural 'Li Mn2 O4' _chemical_formula_sum 'Li Mn2 O4' _chemical_name_systematic ; Lithium Manganese Oxide (1/2/4) - Lt ; _space_group_IT_number 70 _symmetry_Int_Tables_number 70 _symmetry_space_group_name_Hall '-F 2uv 2vw' _symmetry_space_group_name_H-M 'F d d d :2' _audit_creation_date 2006/10/01 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 90. _cell_formula_units_Z 72 _cell_length_a 24.750(3) _cell_length_b 24.801(2) _cell_length_c 8.1903(9) _cell_volume 5027.4(9) _refine_ls_R_factor_all 0.0558 _cod_data_source_file 'data_LiMn2O4melanie151906.cif' _cod_data_source_block /var/www/cod/tmp/uploads/1395833402.47-D290F29E9218B844.cif _cod_original_cell_volume 5027.41 _cod_original_sg_symbol_H-M 'F d d d Z' _cod_original_formula_sum 'Li1 Mn2 O4' _cod_database_code 1514020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x+3/4, y+3/4, -z' 2 'x+3/4, -y, z+3/4' 3 '-x, y+3/4, z+3/4' 4 '-x, -y, -z' 5 '-x+1/4, -y+1/4, z' 6 '-x+1/4, y, -z+1/4' 7 'x, -y+1/4, -z+1/4' 8 'x, y, z' 9 'x+3/4, y+1/4, -z+1/2' 10 'x+1/4, y+3/4, -z+1/2' 11 'x+1/4, y+1/4, -z' 12 'x+3/4, -y+1/2, z+1/4' 13 'x+1/4, -y, z+1/4' 14 'x+1/4, -y+1/2, z+3/4' 15 '-x, y+1/4, z+1/4' 16 '-x+1/2, y+3/4, z+1/4' 17 '-x+1/2, y+1/4, z+3/4' 18 '-x, -y+1/2, -z+1/2' 19 '-x+1/2, -y, -z+1/2' 20 '-x+1/2, -y+1/2, -z' 21 '-x+1/4, -y+3/4, z+1/2' 22 '-x+3/4, -y+1/4, z+1/2' 23 '-x+3/4, -y+3/4, z' 24 '-x+1/4, y+1/2, -z+3/4' 25 '-x+3/4, y, -z+3/4' 26 '-x+3/4, y+1/2, -z+1/4' 27 'x, -y+3/4, -z+3/4' 28 'x+1/2, -y+1/4, -z+3/4' 29 'x+1/2, -y+3/4, -z+1/4' 30 'x, y+1/2, z+1/2' 31 'x+1/2, y, z+1/2' 32 'x+1/2, y+1/2, z' loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Li1 Li1+ 0.006(6) 0.010(5) 0.021(10) 0.000 0.000 0.000 Li2 Li1+ 0.004(4) 0.007(3) 0.011(7) 0.000 -0.001(5) 0.000 Li3 Li1+ 0.011(5) 0.015(5) 0.010(7) 0.000 0.000 -0.003(5) Li4 Li1+ 0.016(4) 0.008(2) 0.007(3) -0.001(2) 0.005(4) 0.005(3) Mn1 Mn3+ 0.0058(3) 0.00463(19) 0.0050(3) 0.0000(2) -0.0003(3) -0.0005(3) Mn2 Mn3.25+ 0.00566(16) 0.00565(14) 0.0047(2) -0.00100(14) -0.00049(19) -0.00013(19) Mn3 Mn3+ 0.00379(14) 0.00665(13) 0.0048(2) 0.00003(13) 0.00046(18) -0.00023(17) Mn4 Mn4+ 0.00455(17) 0.00485(11) 0.0042(3) -0.00006(13) 0.00119(17) -0.0001(2) Mn5 Mn4+ 0.00359(15) 0.00437(13) 0.0039(2) 0.00028(12) 0.0000(2) 0.00002(16) O1 O2- 0.0051(8) 0.0060(6) 0.0086(10) -0.0007(6) -0.0012(9) -0.0027(10) O2 O2- 0.0085(9) 0.0054(6) 0.0048(11) 0.0021(6) -0.0026(10) 0.0015(8) O3 O2- 0.0055(9) 0.0141(9) 0.0068(11) 0.0003(8) -0.0007(10) 0.0037(11) O4 O2- 0.0153(11) 0.0045(7) 0.0067(13) 0.0022(7) -0.0047(11) 0.0005(8) O5 O2- 0.0063(8) 0.0074(7) 0.0079(12) -0.0001(6) 0.0021(10) -0.0034(9) O6 O2- 0.0059(8) 0.0066(7) 0.0074(12) 0.0003(7) -0.0006(10) -0.0018(9) O7 O2- 0.0044(9) 0.0113(8) 0.0064(12) -0.0002(7) -0.0003(10) -0.0011(9) O8 O2- 0.0076(9) 0.0062(7) 0.0029(9) -0.0018(6) -0.0002(9) 0.0000(8) O9 O2- 0.0256(14) 0.0062(7) 0.0087(12) 0.0011(9) -0.0001(17) 0.0004(10) 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_U_iso_or_equiv Li1 Li1+ 8 a 0.125 0.125 0.125 1. 0 0.012(3) Li2 Li1+ 16 f 0.375 0.2126(3) 0.375 1. 0 0.008(3) Li3 Li1+ 16 e 0.2058(4) 0.375 0.375 1. 0 0.012(3) Li4 Li1+ 32 h 0.2905(4) 0.2940(4) 0.1243(10) 1. 0 0.0104(12) Mn1 Mn3+ 16 d 0.250 0.250 0.5 1. 0 0.00514(13) Mn2 Mn3.25+ 32 h 0.08104(3) 0.08503(2) 0.50112(9) 1. 0 0.00533(8) Mn3 Mn3+ 32 h 0.08401(3) 0.33053(3) 0.24981(11) 1. 0 0.00508(8) Mn4 Mn4+ 32 h 0.25333(3) 0.16804(2) 0.24506(10) 1. 0 0.00454(10) Mn5 Mn4+ 32 h 0.16668(2) 0.24427(2) 0.24440(9) 1. 0 0.00397(9) O1 O2- 32 h 0.17443(11) 0.16824(10) 0.2622(4) 1. 0 0.0065(4) O2 O2- 32 h 0.07891(12) 0.00767(10) 0.4804(5) 1. 0 0.0062(4) O3 O2- 32 h 0.07874(13) 0.33225(11) 0.4820(5) 1. 0 0.0088(5) O4 O2- 32 h 0.25205(14) 0.17260(9) 0.4766(5) 1. 0 0.0089(5) O5 O2- 32 h 0.00650(11) 0.00675(9) 0.2381(4) 1. 0 0.0072(4) O6 O2- 32 h 0.25636(12) 0.09017(9) 0.2383(5) 1. 0 0.0066(5) O7 O2- 32 h 0.16256(12) 0.32346(10) 0.2363(5) 1. 0 0.0074(5) O8 O2- 32 h 0.08990(10) 0.24413(9) 0.2345(5) 1. 0 0.0056(4) O9 O2- 32 h 0.08369(16) 0.16162(10) 0.5156(4) 1. 0 0.0135(6) loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 Mn3+ 3 Mn3.25+ 3.25 Mn4+ 4 O2- -2