#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1008712.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1008712 _chemical_name_systematic ; Barium iron titanium oxide (12/29.3/13.7/84) ; _chemical_formula_structural 'Ba12 Fe29.28 Ti13.72 O84' _chemical_formula_analytical 'Ba11.5 Fe28.25 Ti15.25 O84.5' _chemical_formula_sum 'Ba12 Fe29.28 O84 Ti13.72' _publ_section_title ; The crystal structure of a new quaternary ferrite: Ba12 Fe28 Ti15 O84 ; loop_ _publ_author_name 'Grey, I E' 'Collomb, A' 'Obradors, X' _journal_name_full 'Journal of Solid State Chemistry' _journal_coden_ASTM JSSCBI _journal_volume 91 _journal_year 1991 _journal_page_first 131 _journal_page_last 139 _cell_length_a 9.988(7) _cell_length_b 17.29799(900) _cell_length_c 19.17(2) _cell_angle_alpha 90 _cell_angle_beta 99.33(6) _cell_angle_gamma 90 _cell_volume 3268.2 _cell_formula_units_Z 2 _symmetry_space_group_name_H-M 'C 1 2/m 1' _symmetry_Int_Tables_number 12 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' 'x,-y,z' '-x,-y,-z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2+x,1/2-y,z' '1/2-x,1/2-y,-z' '1/2-x,1/2+y,-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ba2+ 2.000 Fe3+ 3.044 Ti4+ 4.000 O2- -2.000 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_calc_flag Ba1 Ba2+ 8 j 0.3174(1) 0.1633(1) 0.4381(1) 1. 0 d Ba2 Ba2+ 4 i 0.8076(1) 0. 0.4405(1) 1. 0 d Ba3 Ba2+ 8 j 0.4387(1) 0.3327(1) 0.3107(1) 1. 0 d Ba4 Ba2+ 4 i 0.3152(1) 0. 0.0839(1) 1. 0 d Fe1 Fe3+ 2 a 0. 0. 0. 1. 0 d Fe2 Fe3+ 8 j 0.1714(2) 0.1720(1) 0.0272(1) 1. 0 d Fe3 Fe3+ 4 g 0. 0.3442(2) 0. 0.91(6) 0 d Ti1 Ti4+ 4 g 0. 0.3442(2) 0. 0.09(6) 0 d Fe4 Fe3+ 4 i 0.7039(3) 0. 0.1112(2) 0.83(6) 0 d Ti2 Ti4+ 4 i 0.7039(3) 0. 0.1112(2) 0.17(6) 0 d Fe5 Fe3+ 8 j 0.9520(2) 0.2583(1) 0.1327(1) 0.87(4) 0 d Ti3 Ti4+ 8 j 0.9520(2) 0.2583(1) 0.1327(1) 0.13(4) 0 d Fe6 Fe3+ 8 j 0.7097(2) 0.1644(1) 0.1332(1) 0.91(5) 0 d Ti4 Ti4+ 8 j 0.7097(2) 0.1644(1) 0.1332(1) 0.09(5) 0 d Fe7 Fe3+ 8 j 0.9835(2) 0.0858(1) 0.1335(1) 0.88(4) 0 d Ti5 Ti4+ 8 j 0.9835(2) 0.0858(1) 0.1335(1) 0.12(4) 0 d Fe8 Fe3+ 4 i 0.2697(3) 0.5 0.2594(2) 0.68(6) 0 d Ti6 Ti4+ 4 i 0.2697(3) 0.5 0.2594(2) 0.32(6) 0 d Fe9 Fe3+ 8 j 0.5098(2) 0.0927(1) 0.2502(1) 0.24(4) 0 d Ti7 Ti4+ 8 j 0.5098(2) 0.0927(1) 0.2502(1) 0.76(1) 0 d Fe10 Fe3+ 4 i 0.2368(3) 0. 0.2519(2) 0.33(6) 0 d Ti8 Ti4+ 4 i 0.2368(3) 0. 0.2519(2) 0.67(6) 0 d Fe11 Fe3+ 8 j 0.2396(2) 0.1762(1) 0.2487(1) 0.58(5) 0 d Ti9 Ti4+ 8 j 0.2396(2) 0.1762(1) 0.2487(1) 0.42(5) 0 d Fe12 Fe3+ 8 j 0.1370(2) 0.3250(1) 0.3803(1) 0.37(5) 0 d Ti10 Ti4+ 8 j 0.1370(2) 0.3250(1) 0.3803(1) 0.63(5) 0 d Fe13 Fe3+ 4 i 0.1132(3) 0. 0.3807(2) 0.30(6) 0 d Ti11 Ti4+ 4 i 0.1132(3) 0. 0.3807(2) 0.70(6) 0 d Fe14 Fe3+ 4 i 0.4714(3) 0. 0.4044(2) 1. 0 d Fe15 Fe3+ 4 h 0. 0.1665(2) 0.5 0.39(6) 0 d Ti12 Ti4+ 4 h 0. 0.1665(2) 0.5 0.61(6) 0 d O1 O2- 4 i 0.3054(3) 0. 0.4331(7) 1. 0 d O2 O2- 8 j 0.3168(9) 0.3322(5) 0.4373(5) 1. 0 d O3 O2- 8 j 0.0626(9) 0.0830(5) 0.4385(5) 1. 0 d O4 O2- 8 j 0.0658(9) 0.2493(5) 0.4378(5) 1. 0 d O5 O2- 8 j 0.0681(9) 0.4108(5) 0.4322(5) 1. 0 d O6 O2- 8 j 0.453(1) 0.1683(5) 0.3111(5) 1. 0 d O7 O2- 4 i 0.4342(14) 0.5 0.3199(7) 1. 0 d O8 O2- 4 i 0.4397(12) 0. 0.3045(6) 1. 0 d O9 O2- 8 j 0.1832(9) 0.0796(5) 0.3113(5) 1. 0 d O10 O2- 8 j 0.1987(10) 0.2428(5) 0.3191(5) 1. 0 d O11 O2- 8 j 0.1893(9) 0.4126(5) 0.3104(5) 1. 0 d O12 O2- 8 j 0.0620(9) 0.1711(5) 0.1896(5) 1. 0 d O13 O2- 8 j 0.0597(9) 0.3377(5) 0.1824(5) 1. 0 d O14 O2- 4 i 0.0792(13) 0. 0.1837(7) 1. 0 d O15 O2- 4 i 0.0777(13) 0.5 0.1961(7) 1. 0 d O16 O2- 8 j 0.3186(9) 0.0857(5) 0.2024(5) 1. 0 d O17 O2- 8 j 0.3092(10) 0.2520(5) 0.1899(5) 1. 0 d O18 O2- 8 j 0.3137(9) 0.4218(5) 0.1839(5) 1. 0 d O19 O2- 8 j 0.3558(9) 0.1675(5) 0.0597(5) 1. 0 d O20 O2- 8 j 0.3641(9) 0.3305(5) 0.0743(4) 1. 0 d O21 O2- 4 i 0.3762(15) 0.5 0.0714(7) 1. 0 d O22 O2- 8 j 0.1009(9) 0.0814(5) 0.0599(5) 1. 0 d O23 O2- 8 j 0.0978(9) 0.2594(5) 0.0659(5) 1. 0 d O24 O2- 8 j 0.109(1) 0.4175(5) 0.0605(5) 1. 0 d _refine_ls_R_factor_all 0.047 _cod_database_code 1008712