#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2014754.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_2014754 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2005 _journal_volume 61 _journal_page_first i35 _journal_page_last i38 _publ_section_title ; Al~6~Ti~2~O~13~, a new phase in the Al~2~O~3~--TiO~2~ system ; loop_ _publ_author_name 'Stefan T. Norberg' 'Stefan Hoffmann' 'Masahiro Yoshimura' 'Nobuo Ishizawa' _chemical_formula_moiety 'Al6 O13 Ti2' _chemical_formula_sum 'Al6 O13 Ti2' _chemical_formula_structural 'Al6 O13 Ti2' _chemical_formula_iupac 'Al6 Ti2 O13' _chemical_formula_weight 465.68 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m 2 m' _symmetry_space_group_name_Hall c_-2_-2 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 _cell_length_a 3.6509(19) _cell_length_b 9.368(5) _cell_length_c 12.554(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 429.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 3.601 _diffrn_ambient_temperature 293.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Al1 0.50000 0.22544 0.50000 0.0211(18) Uani ? ? 1.00000 ? ? Ti2 0.50000 0.5324(5) 0.38150(16) 0.0131(8) Uani ? ? 0.28600 ? ? Al2 0.50000 0.5324(5) 0.38150(16) 0.0131(8) Uani ? ? 0.71400 ? ? Ti3 0.50000 0.2048(5) 0.23660(15) 0.0128(7) Uani ? ? 0.28600 ? ? Al3 0.50000 0.2048(5) 0.23660(15) 0.0128(7) Uani ? ? 0.71400 ? ? Ti4 0.50000 0.4805(5) 0.1427(2) 0.0124(7) Uani ? ? 0.28600 ? ? Al4 0.50000 0.4805(5) 0.1427(2) 0.0124(7) Uani ? ? 0.71400 ? ? Ti5 0.50000 0.1580(6) 0.00000 0.0091(9) Uani ? ? 0.28600 ? ? Al5 0.50000 0.1580(6) 0.00000 0.0091(9) Uani ? ? 0.71400 ? ? O1 0.50000 0.4165(9) 0.50000 0.011(2) Uani ? ? 1.00000 ? ? O2 0.50000 0.6861(11) 0.50000 0.017(3) Uani ? ? 1.00000 ? ? O3 0.50000 0.0988(8) 0.3782(4) 0.014(2) Uani ? ? 1.00000 ? ? O4 0.50000 0.3874(10) 0.2863(6) 0.022(3) Uani ? ? 1.00000 ? ? O5 0.50000 0.6527(11) 0.2457(5) 0.017(2) Uani ? ? 1.00000 ? ? O6 0.50000 0.0284(9) 0.1344(4) 0.0103(19) Uani ? ? 1.00000 ? ? O7 0.50000 0.2969(7) 0.1033(4) 0.0116(17) Uani ? ? 1.00000 ? ? O8 0.50000 0.5902(9) 0.00000 0.010(3) Uani ? ? 1.00000 ? ? 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 Al1 0.0051(14) 0.0181(15) 0.040(3) 0.00000 0.00000 0.00000 Ti2 0.0085(9) 0.0197(8) 0.0113(7) 0.00000 0.00000 0.0013(6) Al2 0.0085(9) 0.0197(8) 0.0113(7) 0.00000 0.00000 0.0013(6) Ti3 0.0078(8) 0.0233(9) 0.0075(6) 0.00000 0.00000 -0.0010(5) Al3 0.0078(8) 0.0233(9) 0.0075(6) 0.00000 0.00000 -0.0010(5) Ti4 0.0059(7) 0.0141(7) 0.0173(8) 0.00000 0.00000 -0.0031(6) Al4 0.0059(7) 0.0141(7) 0.0173(8) 0.00000 0.00000 -0.0031(6) Ti5 0.0076(11) 0.0114(8) 0.0083(8) 0.00000 0.00000 0.00000 Al5 0.0076(11) 0.0114(8) 0.0083(8) 0.00000 0.00000 0.00000 O1 0.013(3) 0.014(2) 0.006(2) 0.00000 0.00000 0.00000 O2 0.005(3) 0.023(4) 0.025(4) 0.00000 0.00000 0.00000 O3 0.007(2) 0.026(3) 0.0073(17) 0.00000 0.00000 0.0027(15) O4 0.014(2) 0.034(3) 0.019(2) 0.00000 0.00000 -0.007(2) O5 0.007(2) 0.033(3) 0.0111(18) 0.00000 0.00000 0.001(2) O6 0.006(2) 0.0146(18) 0.0099(15) 0.00000 0.00000 0.0052(15) O7 0.011(2) 0.0152(17) 0.0085(14) 0.00000 0.00000 0.0030(13) O8 0.008(3) 0.010(2) 0.010(2) 0.00000 0.00000 0.00000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Al1 O1 . . 1.789(8) no Al1 O2 . '5 445' 1.862(2) no Al1 O2 . '5 545' 1.862(2) no Al1 O3 . . 1.936(6) no Al1 O3 . '2 556' 1.936(6) no Ti2 O1 . . 1.842(6) no Ti2 O2 . . 2.070(8) no Ti2 O3 . 5 1.929(3) no Ti2 O3 . '5 455' 1.929(3) no Ti2 O4 . . 1.809(10) no Ti2 O5 . . 2.044(8) no Al2 O1 . . 1.842(6) no Al2 O2 . . 2.070(8) no Al2 O3 . 5 1.929(3) no Al2 O3 . '5 455' 1.929(3) no Al2 O4 . . 1.809(10) no Al2 O5 . . 2.044(8) no Ti3 O3 . . 2.036(7) no Ti3 O4 . . 1.821(11) no Ti3 O5 . '5 445' 1.893(3) no Ti3 O5 . '5 545' 1.893(3) no Ti3 O6 . . 2.093(8) no Ti3 O7 . . 1.883(6) no Al3 O3 . . 2.036(7) no Al3 O4 . . 1.821(11) no Al3 O5 . '5 445' 1.893(3) no Al3 O5 . '5 545' 1.893(3) no Al3 O6 . . 2.093(8) no Al3 O7 . . 1.883(6) no Ti4 O4 . . 2.003(8) no Ti4 O5 . . 2.067(10) no Ti4 O6 . 5 1.882(2) no Ti4 O6 . '5 455' 1.882(2) no Ti4 O7 . . 1.790(8) no Ti4 O8 . . 2.065(5) no Al4 O4 . . 2.003(8) no Al4 O5 . . 2.067(10) no Al4 O6 . 5 1.882(2) no Al4 O6 . '5 455' 1.882(2) no Al4 O7 . . 1.790(8) no Al4 O8 . . 2.065(5) no Ti5 O6 . . 2.079(7) no Ti5 O6 . 2 2.079(7) no Ti5 O7 . . 1.837(7) no Ti5 O7 . 2 1.837(7) no Ti5 O8 . '5 445' 1.933(3) no Ti5 O8 . '5 545' 1.933(3) no Al5 O6 . . 2.079(7) no Al5 O6 . 2 2.079(7) no Al5 O7 . . 1.837(7) no Al5 O7 . 2 1.837(7) no Al5 O8 . '5 445' 1.933(3) no Al5 O8 . '5 545' 1.933(3) no _cod_database_code 2014754