#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$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/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2014754 loop_ _publ_author_name 'Norberg, Stefan T.' 'Hoffmann, Stefan' 'Yoshimura, Masahiro' 'Ishizawa, Nobuo' _publ_section_title ; Al~6~Ti~2~O~13~, a new phase in the Al~2~O~3~--TiO~2~ system ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i35 _journal_page_last i38 _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Al6 Ti2 O13' _chemical_formula_moiety 'Al6 O13 Ti2' _chemical_formula_structural 'Al6 O13 Ti2' _chemical_formula_sum 'Al6 O13 Ti2' _chemical_formula_weight 465.68 _chemical_name_systematic ; hexaaluminium dititanium tridecaoxide ; _space_group_IT_number 38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'C -2 -2' _symmetry_space_group_name_H-M 'C m 2 m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.6509(19) _cell_length_b 9.368(5) _cell_length_c 12.554(6) _cell_measurement_reflns_used 23733 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.91 _cell_measurement_theta_min 3.24 _cell_volume 429.4(4) _computing_cell_refinement 'RAPID AUTO' _computing_data_collection 'RAPID AUTO (Rigaku, 2003)' _computing_data_reduction ; RAPID AUTO, and DIFDAT, SORTRF and ADDREF in Xtal3.7 (Hall et al., 2000) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2001), and FOURR, SLANT and CONTRS in Xtal3.7 (Hall et al., 2000) ; _computing_publication_material 'BONDLA, ATABLE, and CIFIO in Xtal3.7 (Hall et al., 2000)' _computing_structure_refinement 'CRYLSQ in Xtal3.7 (Hall et al., 2000)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293.0(10) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID Query' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 4576 _diffrn_reflns_theta_full 45.27 _diffrn_reflns_theta_max 45.27 _diffrn_reflns_theta_min 3.25 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 2.57 _exptl_absorpt_correction_T_max 0.889 _exptl_absorpt_correction_T_min 0.789 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(RAPID AUTO; Rigaku, 2003)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 3.601 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description 'crystal fragment' _exptl_crystal_F_000 452 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 2.83 _refine_diff_density_min -2.26 _refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs' _refine_ls_abs_structure_Flack 0.5(2) _refine_ls_extinction_coef '4(3) \\times 10^2^' _refine_ls_extinction_expression 'Zachariasen, 1967; Larson (1970), Eq. 22, p. 292' _refine_ls_extinction_method ; isotropic Gaussian [Zachariasen (1967); Larson (1970, Eq. 22, p. 292)] ; _refine_ls_goodness_of_fit_all 1.394 _refine_ls_goodness_of_fit_ref 1.378 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_constraints 36 _refine_ls_number_parameters 70 _refine_ls_number_reflns 1995 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.082 _refine_ls_R_factor_gt 0.074 _refine_ls_shift/su_max 0.00047 _refine_ls_shift/su_mean 0.000044 _refine_ls_structure_factor_coef F _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.01(F)^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.131 _refine_ls_wR_factor_gt 0.123 _refine_ls_wR_factor_ref 0.123 _reflns_number_gt 1770 _reflns_number_total 1955 _reflns_threshold_expression F>2\s(F) _[local]_cod_data_source_file sq1191.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M C_m_2_m _[local]_cod_cif_authors_sg_Hall c_-2_-2 _cod_database_code 2014754 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_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_occupancy 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_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ti 0.248 0.446 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5' Al 0.056 0.052 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5' O 0.008 0.006 'IT Vol C. Table 6.1.1.4 Table 6.1.1.5' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle O1 Al1 O3 . . 127.8(2) O1 Al1 O3 . '2 556' 127.8(2) O1 Al1 O2 . '5 445' 101.4(3) O1 Al1 O2 . '5 545' 101.4(3) O3 Al1 O3 . '2 556' 104.4(3) O3 Al1 O2 . '5 445' 83.0(2) O3 Al1 O2 . '5 545' 83.0(2) O3 Al1 O2 '2 556' '5 445' 83.0(2) O3 Al1 O2 '2 556' '5 545' 83.0(2) O2 Al1 O2 '5 445' '5 545' 157.2(5) O1 Ti2 O2 . . 80.2(3) O1 Ti2 O4 . . 95.2(4) O1 Ti2 O5 . . 177.3(4) O1 Ti2 O3 . '5 455' 102.0(2) O1 Ti2 O3 . 5 102.0(2) O2 Ti2 O4 . . 175.4(4) O2 Ti2 O5 . . 102.5(4) O2 Ti2 O3 . '5 455' 78.0(2) O2 Ti2 O3 . 5 78.0(2) O4 Ti2 O5 . . 82.1(4) O4 Ti2 O3 . '5 455' 103.2(2) O4 Ti2 O3 . 5 103.2(2) O5 Ti2 O3 . '5 455' 78.7(2) O5 Ti2 O3 . 5 78.7(2) O3 Ti2 O3 '5 455' 5 142.3(4) O1 Al2 O2 . . 80.2(3) O1 Al2 O4 . . 95.2(4) O1 Al2 O5 . . 177.3(4) O1 Al2 O3 . '5 455' 102.0(2) O1 Al2 O3 . 5 102.0(2) O2 Al2 O4 . . 175.4(4) O2 Al2 O5 . . 102.5(4) O2 Al2 O3 . '5 455' 78.0(2) O2 Al2 O3 . 5 78.0(2) O4 Al2 O5 . . 82.1(4) O4 Al2 O3 . '5 455' 103.2(2) O4 Al2 O3 . 5 103.2(2) O5 Al2 O3 . '5 455' 78.7(2) O5 Al2 O3 . 5 78.7(2) O3 Al2 O3 '5 455' 5 142.3(4) O3 Ti3 O4 . . 99.1(3) O3 Ti3 O6 . . 98.6(3) O3 Ti3 O7 . . 178.1(4) O3 Ti3 O5 . '5 445' 79.7(2) O3 Ti3 O5 . '5 545' 79.7(2) O4 Ti3 O6 . . 162.2(3) O4 Ti3 O7 . . 82.8(4) O4 Ti3 O5 . '5 445' 102.8(3) O4 Ti3 O5 . '5 545' 102.8(3) O6 Ti3 O7 . . 79.4(3) O6 Ti3 O5 . '5 445' 80.4(3) O6 Ti3 O5 . '5 545' 80.4(3) O7 Ti3 O5 . '5 445' 99.9(2) O7 Ti3 O5 . '5 545' 99.9(2) O5 Ti3 O5 '5 445' '5 545' 149.3(5) O3 Al3 O4 . . 99.1(3) O3 Al3 O6 . . 98.6(3) O3 Al3 O7 . . 178.1(4) O3 Al3 O5 . '5 445' 79.7(2) O3 Al3 O5 . '5 545' 79.7(2) O4 Al3 O6 . . 162.2(3) O4 Al3 O7 . . 82.8(4) O4 Al3 O5 . '5 445' 102.8(3) O4 Al3 O5 . '5 545' 102.8(3) O6 Al3 O7 . . 79.4(3) O6 Al3 O5 . '5 445' 80.4(3) O6 Al3 O5 . '5 545' 80.4(3) O7 Al3 O5 . '5 445' 99.9(2) O7 Al3 O5 . '5 545' 99.9(2) O5 Al3 O5 '5 445' '5 545' 149.3(5) O4 Ti4 O5 . . 77.1(4) O4 Ti4 O7 . . 80.2(4) O4 Ti4 O8 . . 176.0(4) O4 Ti4 O6 . '5 455' 98.8(2) O4 Ti4 O6 . 5 98.8(2) O5 Ti4 O7 . . 157.3(3) O5 Ti4 O8 . . 98.9(4) O5 Ti4 O6 . '5 455' 81.3(3) O5 Ti4 O6 . 5 81.3(3) O7 Ti4 O8 . . 103.8(3) O7 Ti4 O6 . '5 455' 102.3(3) O7 Ti4 O6 . 5 102.3(3) O8 Ti4 O6 . '5 455' 80.4(2) O8 Ti4 O6 . 5 80.4(2) O6 Ti4 O6 '5 455' 5 151.7(4) O4 Al4 O5 . . 77.1(4) O4 Al4 O7 . . 80.2(4) O4 Al4 O8 . . 176.0(4) O4 Al4 O6 . '5 455' 98.8(2) O4 Al4 O6 . 5 98.8(2) O5 Al4 O7 . . 157.3(3) O5 Al4 O8 . . 98.9(4) O5 Al4 O6 . '5 455' 81.3(3) O5 Al4 O6 . 5 81.3(3) O7 Al4 O8 . . 103.8(3) O7 Al4 O6 . '5 455' 102.3(3) O7 Al4 O6 . 5 102.3(3) O8 Al4 O6 . '5 455' 80.4(2) O8 Al4 O6 . 5 80.4(2) O6 Al4 O6 '5 455' 5 151.7(4) O6 Ti5 O7 . . 80.8(3) O6 Ti5 O6 . 2 108.5(4) O6 Ti5 O7 . 2 170.7(4) O6 Ti5 O8 . '5 445' 78.93(18) O6 Ti5 O8 . '5 545' 78.93(18) O7 Ti5 O6 . 2 170.7(4) O7 Ti5 O7 . 2 89.8(4) O7 Ti5 O8 . '5 445' 103.46(18) O7 Ti5 O8 . '5 545' 103.46(18) O6 Ti5 O7 2 2 80.8(3) O6 Ti5 O8 2 '5 445' 78.93(18) O6 Ti5 O8 2 '5 545' 78.93(18) O7 Ti5 O8 2 '5 445' 103.46(18) O7 Ti5 O8 2 '5 545' 103.46(18) O8 Ti5 O8 '5 445' '5 545' 141.6(4) O6 Al5 O7 . . 80.8(3) O6 Al5 O6 . 2 108.5(4) O6 Al5 O7 . 2 170.7(4) O6 Al5 O8 . '5 445' 78.93(18) O6 Al5 O8 . '5 545' 78.93(18) O7 Al5 O6 . 2 170.7(4) O7 Al5 O7 . 2 89.8(4) O7 Al5 O8 . '5 445' 103.46(18) O7 Al5 O8 . '5 545' 103.46(18) O6 Al5 O7 2 2 80.8(3) O6 Al5 O8 2 '5 445' 78.93(18) O6 Al5 O8 2 '5 545' 78.93(18) O7 Al5 O8 2 '5 445' 103.46(18) O7 Al5 O8 2 '5 545' 103.46(18) O8 Al5 O8 '5 445' '5 545' 141.6(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _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