data_global _amcsd_formula_title 'BaFe11Ti3O23' loop_ _publ_author_name 'Vanderah T A' 'Wong-Ng W' 'Toby B H' 'Browning V M' 'Shull R D' 'Geyer R G' 'Roth R S' _journal_name_full 'Journal of Solid State Chemistry' _journal_volume 143 _journal_year 1999 _journal_page_first 182 _journal_page_last 197 _publ_section_title ; Characterization of ternary compounds in the BaO:Fe2O3:TiO2 system: Ba6Fe45Ti17O106 and BaFe11Ti3O23 Note: data from single-crystal X-ray diffraction ; _database_code_amcsd 0013968 _chemical_formula_sum 'Ba Fe11.04 Ti2.96 O23' _cell_length_a 19.561 _cell_length_b 8.6614 _cell_length_c 10.120 _cell_angle_alpha 90 _cell_angle_beta 105.62 _cell_angle_gamma 90 _cell_volume 1651.266 _exptl_crystal_density_diffrn 5.083 _symmetry_space_group_name_H-M 'C 1 2/c 1' loop_ _space_group_symop_operation_xyz 'x,y,z' '1/2+x,1/2+y,z' 'x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '-x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '-x,-y,-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 Ba 0.00000 0.32589 0.25000 1.00000 0.00930 FeM1 0.06483 0.00640 0.44697 0.65000 0.00620 TiM1 0.06483 0.00640 0.44697 0.35000 0.00620 FeM2 -0.06677 0.63680 0.03491 0.72000 0.00560 TiM2 -0.06677 0.63680 0.03491 0.28000 0.00560 FeM3 -0.06724 0.81820 0.30542 0.63000 0.00630 TiM3 -0.06724 0.81820 0.30542 0.37000 0.00630 FeM4 0.31749 0.00090 0.22908 0.91000 0.00510 TiM4 0.31749 0.00090 0.22908 0.09000 0.00510 FeM5 0.17535 0.15330 0.24214 0.77000 0.00490 TiM5 0.17535 0.15330 0.24214 0.23000 0.00490 FeM6 0.18065 0.31230 0.51944 0.84000 0.00510 TiM6 0.18065 0.31230 0.51944 0.16000 0.00510 Fe7 0.28509 0.34930 0.07460 1.00000 0.01240 O1 0.23700 0.32340 0.37680 1.00000 0.00510 O2 0.12540 0.15860 0.39440 1.00000 0.00670 O3 0.24530 0.15530 0.12420 1.00000 0.00590 O4 -0.13070 0.67050 0.34240 1.00000 0.00620 O5 -0.12570 0.49020 0.09610 1.00000 0.00580 O6 -0.11600 0.82340 0.10430 1.00000 0.00460 O7 0.25400 0.02040 0.35880 1.00000 0.00620 O8 0.12420 0.33490 0.15160 1.00000 0.00530 O9 0.00100 0.16660 0.50990 1.00000 0.00730 O10 0.00000 0.66930 0.25000 1.00000 0.00800 O11 0.00000 -0.01760 0.25000 1.00000 0.00700 O12 0.00000 0.50000 0.50000 1.00000 0.00800 O13 0.11910 0.00710 0.64900 1.00000 0.00680 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 Ba 0.00460 0.01500 0.00930 0.00000 0.00370 0.00000 FeM1 0.00630 0.00600 0.00740 -0.00080 0.00340 -0.00050 TiM1 0.00630 0.00600 0.00740 -0.00080 0.00340 -0.00050 FeM2 0.00510 0.00600 0.00680 0.00070 0.00340 -0.00030 TiM2 0.00510 0.00600 0.00680 0.00070 0.00340 -0.00030 FeM3 0.00460 0.00750 0.00730 -0.00060 0.00250 -0.00040 TiM3 0.00460 0.00750 0.00730 -0.00060 0.00250 -0.00040 FeM4 0.00440 0.00530 0.00620 0.00020 0.00220 -0.00080 TiM4 0.00440 0.00530 0.00620 0.00020 0.00220 -0.00080 FeM5 0.00300 0.00480 0.00700 0.00000 0.00140 0.00030 TiM5 0.00300 0.00480 0.00700 0.00000 0.00140 0.00030 FeM6 0.00270 0.00830 0.00480 -0.00030 0.00200 -0.00100 TiM6 0.00270 0.00830 0.00480 -0.00030 0.00200 -0.00100 Fe7 0.01050 0.01400 0.01490 0.00390 0.00710 0.00290