############################################################################## # # # Li-Mn-O # Li2MnO3 # 1712841 # # # ############################################################################## # # # Pearson's Crystal Data # # Crystal Structure Database for Inorganic Compounds (on CD-ROM) # # Release 2010/11 # # Editors: Pierre Villars and Karin Cenzual # # # # Copyright (c) ASM International & Material Phases Data System (MPDS), # # Switzerland & National Institute for Materials Science (NIMS), Japan, 2010 # # (Data generated pre-2002: Copyright (c) ASM International & MPDS & NIMS; # # post-2001: Copyright (c) ASM International & MPDS) # # All rights reserved. Version 2010.06 # # # # This copy of Pearson's Crystal Data is licensed to: # # Dr Swinney, Texas Materials Institute # # # ############################################################################## data_1712841 _audit_creation_date 2016-10-11 _audit_creation_method ; Pearson's Crystal Data browser ; #_database_code_PCD 1712841 # Entry summary _chemical_formula_structural Li2MnO3 _chemical_formula_sum Li2MnO3 _chemical_name_mineral ? _chemical_compound_source ? _chemical_name_structure_type Li2SnO3,mS48,15 _chemical_formula_weight 116.8 _chemical_melting_point ? # Bibliographic data _publ_section_title 'Zur Kenntnis der NaCl-Strukturfamilie: Neue Untersuchungen an Li2MnO3' _journal_coden_ASTM ZAACAB _journal_year 1973 _journal_volume 397 _journal_page_first 279 _journal_page_last 289 _journal_language German loop_ _publ_author_name _publ_author_address 'Jansen M.' ; Giessen Justus Liebig University Institut für Anorganische und Analytische Chemie Giessen Germany ; 'Hoppe R.' ; Giessen Justus Liebig University Institut für Anorganische und Analytische Chemie Giessen Germany ; # Standardized crystallographic data _cell_length_a 4.928 _cell_length_b 8.533 _cell_length_c 9.604 _cell_angle_alpha 90 _cell_angle_beta 99.52 _cell_angle_gamma 90 _cell_volume 398.29 _cell_formula_units_Z 8 _symmetry_Int_Tables_number 15 _symmetry_space_group_name_H-M C12/c1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-x, y, 0.5-z' 4 'x, -y, 0.5+z' 5 '0.5+x, 0.5+y, z' 6 '0.5-x, 0.5-y, -z' 7 '0.5-x, 0.5+y, 0.5-z' 8 '0.5+x, 0.5-y, 0.5+z' loop_ _atom_type_symbol _atom_type_oxidation_number O 0 Li 0 Mn 0 loop_ _atom_site_label _atom_site_type_symbol _atom_site_Wyckoff_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O'' O f 8 0.134 0.0736 0.6333 1 O' O f 8 0.1102 0.2503 0.1342 1 Li' Li f 8 0.261 0.078 0.001 1 O''' O f 8 0.366 0.073 0.3667 1 Mn' Mn e 4 0 0.0835 0.25 1 Mn'' Mn e 4 0 0.417 0.25 1 Li''' Li e 4 0 0.749 0.25 1 Li'' Li d 4 0.25 0.25 0.5 1 _exptl_crystal_colour 'ochre yellow, between ochre yellow and red brick' _exptl_crystal_density_meas 3.80 _cell_measurement_temperature ? _cell_measurement_radiation ? _cell_measurement_reflns_used ? _diffrn_ambient_temperature ? _diffrn_measurement_device 'Guinier film' _diffrn_measurement_device_type ? _diffrn_radiation_type 'X-rays, Cu Ka1' _diffrn_reflns_number ? _exptl_absorpt_coefficient_mu ? _exptl_absorpt_correction_type ? _computing_structure_solution 'starting values from the literature' _refine_ls_number_parameters ? _refine_ls_number_reflns ? _refine_ls_R_factor_all ? _refine_ls_wR_factor_all ? _computing_structure_refinement ? # Published diffraction lines loop_ _refln_index_h _refln_index_k _refln_index_l _refln_d_spacing _refln_intensity_meas 0 0 2 264.5 20.0 0 2 0 327.6 3.0 1 1 -1 357.2 5.0 1 1 1 441.8 4.0 0 2 2 590.8 3.8 1 1 -3 799.8 2.0 2 0 0 1004.7 3.0 1 3 -1 1009.6 5.0 1 1 3 1056 2.0 1 3 1 1095.2 1.0 0 4 0 1302.8 1.0 2 2 0 1329.6 1.0 0 2 4 1385.8 1.0 2 0 2 1439 9.0 1 3 -3 1452.4 17.0 0 4 2 1570.5 1.0 1 3 3 1709 2.0 2 0 -4 1722.1 1.0 2 2 2 1769 1.0 2 2 -4 2048.3 0.5 1 1 5 2197.2 0.5 3 1 -1 2279.2 0.5 2 4 0 2310.7 0.5 0 0 6 2379.3 0.5 1 5 1 2402.4 2.0 1 3 -5 2426.1 2.0 1 3 5 2850.6 5.0 2 0 -6 2873.5 2.5 3 3 -1 2933 7.0 3 3 1 3193.5 2.0 2 2 -6 3205.4 1.5 2 6 0 3942.3 1.0 0 0 8 4230.8 1.0 2 6 2 4375.7 2.0 4 0 -4 4395 1.0 # End of data set 1712841