data_187499-ICSD #?2014 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of #Commerce on behalf of the United States. All rights reserved. _database_code_ICSD 187499 _audit_creation_date 2013/08/01 _chemical_name_systematic 'Dilithium Manganate(IV)' _chemical_formula_structural 'Li2 (Mn O3)' _chemical_formula_sum 'Li2 Mn1 O3' _publ_section_title ; Antiferromagnetic ordering in Li2 Mn O3 single crystals with a 2- dimensional honeycomb lattice ; loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_journal_issue _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Journal of Physics: Condensed Matter' 2012 24 45 456004-1 456004-9 JCOMEL _publ_author_name ; Lee, Sanghyun;Choi, Seongil;Kim, Jiyeon;Sim, Hasung;Won, Choongjae;Lee, Seongsu;Kim, Shin;Hur, Namjung;Park, Je-Geun ; _cell_length_a 4.9166(1) _cell_length_b 8.5065(2) _cell_length_c 5.0117(1) _cell_angle_alpha 90. _cell_angle_beta 109.376(2) _cell_angle_gamma 90. _cell_volume 197.73 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _refine_ls_R_factor_all .0386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '-x, y, -z' 2 '-x, -y, -z' 3 'x, -y, z' 4 'x, y, z' 5 '-x+.5, y+.5, -z' 6 '-x+.5, -y+.5, -z' 7 'x+.5, -y+.5, z' 8 'x+.5, y+.5, z' loop_ _atom_type_symbol _atom_type_oxidation_number Li1+ 1 Mn4+ 4 O2- -2 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_B_iso_or_equiv Mn1 Mn4+ 4 g 0 0.1661(7) 0 1. 0 0.61(8) Li1 Li1+ 2 b 0 0.5 0 1. 0 0.93(10) Li2 Li1+ 2 c 0 0 0.5 1. 0 0.93(10) Li3 Li1+ 4 h 0 0.6617(20) 0.5 1. 0 0.93(10) O1 O2- 4 i 0.2190(8) 0 0.2260(9) 1. 0 0.60(3) O2 O2- 8 j 0.2533(5) 0.3238(3) 0.2231(5) 1. 0 0.60(3) #End of data_187499-ICSD