#------------------------------------------------------------------------------ #$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $ #$Revision: 120071 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000060.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_1000060 _chemical_name_systematic 'Aluminium pentaoxotitanate' _chemical_formula_structural 'Al2 Ti O5' _chemical_formula_sum 'Al2 O5 Ti' _publ_section_title ; Structure studies on Al~2~ Ti O~5~ at room temperature and at 600C ; loop_ _publ_author_name 'Morosin, B' 'Lynch, R W' _journal_name_full 'Acta Crystallographica B (24,1968-38,1982)' _journal_coden_ASTM ACBCAR _journal_volume 28 _journal_year 1972 _journal_page_first 1040 _journal_page_last 1046 _cell_length_a 9.429(2) _cell_length_b 9.636(2) _cell_length_c 3.591(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 326.3 _cell_formula_units_Z 4 _symmetry_space_group_name_H-M 'B b m m' _symmetry_Int_Tables_number 63 _symmetry_cell_setting orthorhombic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,z' 'x,1/2-y,z' '-x,1/2+y,z' '-x,-y,-z' 'x,y,-z' '-x,1/2+y,-z' 'x,1/2-y,-z' '1/2+x,y,1/2+z' '1/2-x,-y,1/2+z' '1/2+x,1/2-y,1/2+z' '1/2-x,1/2+y,1/2+z' '1/2-x,-y,1/2-z' '1/2+x,y,1/2-z' '1/2-x,1/2+y,1/2-z' '1/2+x,1/2-y,1/2-z' loop_ _atom_type_symbol _atom_type_oxidation_number Ti4+ 4.000 Al3+ 3.000 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 Ti1 Ti4+ 4 c 0.1854(1) 0.25 0. 0.333 0 d Al1 Al3+ 4 c 0.1854(1) 0.25 0. 0.667 0 d Ti2 Ti4+ 8 f 0.13478(8) 0.56150(8) 0. 0.333 0 d Al2 Al3+ 8 f 0.13478(8) 0.56150(8) 0. 0.667 0 d O1 O2- 4 c 0.7577(3) 0.25 0. 1. 0 d O2 O2- 8 f 0.0485(2) 0.1167(2) 0. 1. 0 d O3 O2- 8 f 0.3125(2) 0.0721(2) 0. 1. 0 d loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 Ti1 0.0054(2) 0.0005(2) 0. 0.0052(2) 0. 0.0036(2) Al1 0.0054(2) 0.0005(2) 0. 0.0052(2) 0. 0.0036(2) Ti2 0.0038(3) 0. 0. 0.0024(2) 0. 0.0026(2) Al2 0.0038(3) 0. 0. 0.0024(2) 0. 0.0026(2) O1 0.0049(7) 0. 0. 0.0049(7) 0. 0.0047(7) O2 0.0039(5) -0.0006(4) 0. 0.0036(5) 0. 0.0095(6) O3 0.0050(5) 0.0007(4) 0. 0.0079(6) 0. 0.0038(5) _refine_ls_R_factor_all 0.098 _cod_database_code 1000060 _journal_paper_doi 10.1107/S0567740872003681