data_global _amcsd_formula_title 'LiMn2O4' loop_ _publ_author_name 'Ishizawa N' 'Tateishi K' 'Oishi S' 'Kishimoto S' _journal_name_full 'American Mineralogist' _journal_volume 99 _journal_year 2014 _journal_page_first 1528 _journal_page_last 1536 _publ_section_title ; Bond-length fluctuation in the orthorhombic 3x3x1 superstructure of LiMn2O4 Note: T = 230 K ; _database_code_amcsd 0020311 _chemical_compound_source 'Synthetic' _chemical_formula_sum 'Mn18 Li9 O36' _cell_length_a 24.764 _cell_length_b 24.862 _cell_length_c 8.1995 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5048.289 _exptl_crystal_density_diffrn 4.282 _symmetry_space_group_name_H-M 'F d d d' loop_ _space_group_symop_operation_xyz 'x,y,z' 'x,1/2+y,1/2+z' '1/2+x,y,1/2+z' '1/2+x,1/2+y,z' '3/4+x,-y,3/4+z' '3/4+x,1/2-y,1/4+z' '1/4+x,-y,1/4+z' '1/4+x,1/2-y,3/4+z' '3/4-x,y,3/4-z' '3/4-x,1/2+y,1/4-z' '1/4-x,y,1/4-z' '1/4-x,1/2+y,3/4-z' '-x,3/4+y,3/4+z' '-x,1/4+y,1/4+z' '1/2-x,3/4+y,1/4+z' '1/2-x,1/4+y,3/4+z' 'x,3/4-y,3/4-z' 'x,1/4-y,1/4-z' '1/2+x,3/4-y,1/4-z' '1/2+x,1/4-y,3/4-z' '3/4+x,3/4+y,-z' '3/4+x,1/4+y,1/2-z' '1/4+x,3/4+y,1/2-z' '1/4+x,1/4+y,-z' '3/4-x,3/4-y,z' '3/4-x,1/4-y,1/2+z' '1/4-x,3/4-y,1/2+z' '1/4-x,1/4-y,z' '-x,-y,-z' '-x,1/2-y,1/2-z' '1/2-x,-y,1/2-z' '1/2-x,1/2-y,-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 0.25000 0.25000 0.50000 1.00000 0.00492 Mn2 0.08080 0.08552 0.50091 1.00000 0.00453 Mn3 0.08415 0.33013 0.24966 1.00000 0.00435 Mn4 0.25341 0.16798 0.24512 1.00000 0.00387 Mn5 0.16674 0.24385 0.24376 1.00000 0.00395 Li1 0.12500 0.12500 0.12500 1.00000 0.01070 Li2 0.37500 0.21309 0.37500 1.00000 0.00120 Li3 0.20520 0.37500 0.37500 1.00000 0.00500 Li4 0.29002 0.29430 0.12270 1.00000 0.01020 O1 0.17436 0.16781 0.26212 1.00000 0.00510 O2 0.07878 0.00765 0.47870 1.00000 0.00610 O3 0.07897 0.33141 0.48165 1.00000 0.00570 O4a 0.25580 0.17353 0.47410 0.62000 0.00480 O4b 0.24820 0.17200 0.48120 0.38000 0.00480 O5 0.00657 0.00694 0.23681 1.00000 0.00510 O6 0.25635 0.09033 0.23907 1.00000 0.00460 O7 0.16285 0.32245 0.23581 1.00000 0.00500 O8 0.09053 0.24332 0.23415 1.00000 0.00530 O9a 0.07970 0.16069 0.51940 0.62000 0.00630 O9b 0.09050 0.16210 0.51230 0.38000 0.00630 loop_ _atom_site_aniso_label _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 Mn1 0.00473 0.00448 0.00553 -0.00027 -0.00111 -0.00038 Mn2 0.00647 0.00338 0.00374 -0.00068 -0.00047 -0.00019 Mn3 0.00428 0.00483 0.00394 0.00071 0.00030 -0.00057 Mn4 0.00407 0.00378 0.00377 0.00042 0.00046 -0.00054 Mn5 0.00361 0.00406 0.00419 0.00028 -0.00036 0.00013 O1 0.00560 0.00470 0.00500 -0.00010 -0.00030 0.00070 O2 0.00690 0.00590 0.00540 -0.00080 0.00100 -0.00040 O3 0.00570 0.00610 0.00540 -0.00070 -0.00110 -0.00180 O5 0.00510 0.00400 0.00610 0.00030 -0.00010 0.00010 O6 0.00500 0.00480 0.00400 -0.00100 -0.00050 0.00040 O7 0.00590 0.00420 0.00480 0.00070 -0.00040 0.00010 O8 0.00340 0.00680 0.00580 -0.00120 0.00090 0.00110