#------------------------------------------------------------------------------ #$Date: 2019-03-15 04:05:08 +0200 (Fri, 15 Mar 2019) $ #$Revision: 214128 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550747.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_1550747 loop_ _publ_author_name 'Fukuda, K.' 'Hasegawa, S.' 'Hasegawa, E.' 'Urushihara, D.' 'Asaka, T.' _publ_section_title ; Grain-oriented polycrystalline sodium titanoaluminate formed by reactive diffusion between solid Al2TiO5 and liquid [25mol% Na2O and 75mol% TiO2] ; _journal_name_full 'Journal of the Ceramic Society of Japan' _journal_page_first 150 _journal_page_last 157 _journal_volume 127 _journal_year 2019 _chemical_formula_sum 'Al4.78 Na0.78 O12 Ti2.22' _chemical_name_common Na0.780Ti2.22Al4.78O12 _space_group_IT_number 55 _space_group_name_H-M_alt 'P b a m' _symmetry_space_group_name_Hall '-P 2 2ab' _symmetry_space_group_name_H-M 'P b a m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.0676(4) _cell_length_b 15.5240(8) _cell_length_c 2.9170(1) _cell_volume 410.61(3) _cod_data_source_file NTAO.cif _cod_data_source_block NATO _cod_original_formula_sum 'Na0.780 Ti2.22 Al4.78 O12' _cod_database_code 1550747 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-x, -y, z' 'x, y, -z' '-x+1/2, y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_type_symbol Na 0.780(8) 0.000000 0.500000 0.500000 Uiso 0.0932(14) Na TiAl1 0.884(8) 0.22926(2) 0.144570(12) 0.500000 Uiso 0.00588(5) Ti TiAl1 0.116(2) 0.22926(2) 0.144570(12) 0.500000 Uiso 0.00588(5) Al TiAl2 0.178(2) 0.000000 0.000000 0.000000 Uiso 0.00688(11) Ti TiAl2 0.822(5) 0.000000 0.000000 0.000000 Uiso 0.00688(11) Al TiAl3 0.137(5) 0.00948(3) 0.300200(19) 0.000000 Uiso 0.00563(7) Ti TiAl3 0.863(3) 0.00948(3) 0.300200(19) 0.000000 Uiso 0.00563(7) Al Al 1.0 0.30829(4) 0.35444(2) 0.500000 Uiso 0.00494(7) Al O1 1.0 0.10563(8) 0.05178(5) 0.500000 Uiso 0.0057(2) O O2 1.0 0.36214(8) 0.10943(5) 0.000000 Uiso 0.0056(2) O O3 1.0 0.13356(8) 0.20429(5) 0.000000 Uiso 0.0060(2) O O4 1.0 0.38740(8) 0.24857(5) 0.500000 Uiso 0.0054(2) O O5 1.0 0.11339(8) 0.35013(5) 0.500000 Uiso 0.0058(2) O O6 1.0 0.36268(8) 0.40696(5) 0.000000 Uiso 0.0060(2) O 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 Na 0.0361(10) 0.0176(7) 0.226(4) -0.0074(6) 0.00000 0.00000 TiAl1 0.00554(8) 0.00679(8) 0.00532(8) -0.00106(5) 0.00000 0.00000 TiAl1 0.00554(8) 0.00679(8) 0.00532(8) -0.00106(5) 0.00000 0.00000 TiAl2 0.0079(2) 0.0072(2) 0.0056(2) 0.00213(12) 0.00000 0.00000 TiAl2 0.0079(2) 0.0072(2) 0.0056(2) 0.00213(12) 0.00000 0.00000 TiAl3 0.00498(13) 0.00672(13) 0.00517(12) 0.00020(8) 0.00000 0.00000 TiAl3 0.00498(13) 0.00672(13) 0.00517(12) 0.00020(8) 0.00000 0.00000 Al 0.00539(13) 0.00567(13) 0.00377(11) -0.00001(9) 0.00000 0.00000 O1 0.0061(3) 0.0062(3) 0.0049(2) -0.0018(2) 0.00000 0.00000 O2 0.0052(3) 0.0066(3) 0.0049(2) 0.0000(2) 0.00000 0.00000 O3 0.0061(3) 0.0066(3) 0.0052(3) 0.0017(2) 0.00000 0.00000 O4 0.0054(3) 0.0054(3) 0.0053(3) 0.0003(2) 0.00000 0.00000 O5 0.0048(3) 0.0074(3) 0.0051(3) -0.0007(2) 0.00000 0.00000 O6 0.0072(3) 0.0063(3) 0.0045(2) -0.0018(2) 0.00000 0.00000