data_global _chemical_name_mineral 'Bixbyite-(Mn)' loop_ _publ_author_name 'Norberg S T' 'Azimi G' 'Hull S' 'Leion H' _journal_name_full 'CrystEngComm' _journal_volume 18 _journal_year 2016 _journal_page_first 5537 _journal_page_last 5546 _publ_section_title ; In situ neutron powder diffraction study of the reaction M2O3 <-> M3O4 <-> MO, M = (Fe0.2Mn0.8): implications for chemical looping with oxygen uncoupling Note: T = 700 C ; _database_code_amcsd 0021112 _chemical_compound_source 'Synthetic' _chemical_formula_sum '(Mn1.605 Fe.396) O3' _cell_length_a 9.48780 _cell_length_b 9.48780 _cell_length_c 9.48780 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 854.076 _exptl_crystal_density_diffrn 4.922 _symmetry_space_group_name_H-M 'I a 3' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,1/2+z' '1/2+z,x,1/2-y' '+z,1/2+x,-y' '1/2+z,-x,y' '+z,1/2-x,1/2+y' '-z,x,1/2+y' '1/2-z,1/2+x,+y' '-z,-x,-y' '1/2-z,1/2-x,1/2-y' '1/2+y,1/2-z,-x' '+y,-z,1/2-x' '-y,1/2-z,x' '1/2-y,-z,1/2+x' '1/2-y,z,-x' '-y,1/2+z,1/2-x' 'y,z,x' '1/2+y,1/2+z,1/2+x' 'x,1/2-y,1/2+z' '1/2+x,-y,+z' '-x,y,1/2+z' '1/2-x,1/2+y,+z' 'x,1/2+y,-z' '1/2+x,+y,1/2-z' '-x,-y,-z' '1/2-x,1/2-y,1/2-z' '1/2-z,-x,1/2+y' '-z,1/2-x,+y' '1/2-z,x,-y' '-z,1/2+x,1/2-y' 'z,-x,1/2-y' '1/2+z,1/2-x,-y' 'z,x,y' '1/2+z,1/2+x,1/2+y' '1/2-y,1/2+z,x' '-y,+z,1/2+x' 'y,1/2+z,-x' '1/2+y,+z,1/2-x' '1/2+y,-z,x' '+y,1/2-z,1/2+x' '-y,-z,-x' '1/2-y,1/2-z,1/2-x' '-x,1/2+y,1/2-z' '1/2-x,+y,-z' 'x,-y,1/2-z' '1/2+x,1/2-y,-z' '-x,1/2-y,z' '1/2-x,-y,1/2+z' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Mn1 0.00000 0.00000 0.00000 0.68900 0.00130 Fe1 0.00000 0.00000 0.00000 0.31100 0.00130 Mn2 0.28220 0.00000 0.25000 0.84000 0.00140 Fe2 0.28220 0.00000 0.25000 0.16000 0.00140 O 0.08383 0.36910 0.14340 1.00000 0.00196