#------------------------------------------------------------------------------ #$Date: 2020-08-03 12:55:41 +0300 (Mon, 03 Aug 2020) $ #$Revision: 254740 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/87/1558725.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_1558725 loop_ _publ_author_name 'Usui, H.' 'Kusakabe, H.' 'Tokuda, M.' 'Sugiyama, K.' 'Hoshina, T.' 'Tsurumi, T.' 'Takeda, H.' _publ_section_title ; Structure and electrical properties of Ba3TaGa3Si2O14 single crystals grown by Czochralski method ; _journal_name_full 'Journal of the Ceramic Society of Japan' _journal_page_first 441 _journal_page_last 446 _journal_paper_doi 10.2109/jcersj2.20016 _journal_volume 128 _journal_year 2020 _chemical_formula_sum 'Ba3 Ga3 O14 Si2 Ta' _chemical_name_common Ba3TaGa3Si2O14 _space_group_IT_number 150 _space_group_name_Hall 'P 3 2"' _space_group_name_H-M_alt 'P 3 2 1' _cell_angle_alpha 90.000000 _cell_angle_beta 90.000000 _cell_angle_gamma 120.000000 _cell_formula_units_Z 1 _cell_length_a 8.515(2) _cell_length_b 8.515(2) _cell_length_c 5.1920(10) _cell_volume 326.01(13) _diffrn_ambient_pressure 100 _diffrn_ambient_temperature 298 _cod_data_source_file Ba3TaGa5Si2O14.cif _cod_data_source_block Ba3TaGa3Si2O14 _cod_original_cell_volume 326.012797 _cod_original_formula_sum 'Ba3 Ta1 Ga3 Si2 O14' _cod_database_code 1558725 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 x-y,-y,-z 6 -x,-x+y,-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 Ba 1.0 0.43212(6) 0.000000 0.000000 Uani 0.0091(1) Ba Ta 1.0 0.000000 0.000000 0.000000 Uani 0.0069(1) Ta Si 1.0 0.333333 0.666667 0.4817(5) Uani 0.0063(4) Si Ga 1.0 0.74520(10) 0.000000 0.500000 Uani 0.0075(2) Ga O1 1.0 0.333333 0.666667 0.7900(10) Uani 0.011(1) O O2 1.0 0.4749(7) 0.2992(7) 0.6440(8) Uani 0.0112(8) O O3 1.0 0.2170(7) 0.1068(7) 0.2247(7) Uani 0.0128(7) 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 Ba 0.0091(2) 0.0079(2) 0.0099(2) 0.0040(2) 0.0001(1) 0.0002(1) Ta 0.0071(2) 0.0071(2) 0.0065(2) 0.0036(2) 0.00000 0.00000 Si 0.0060(6) 0.0060(6) 0.0069(9) 0.0030(6) 0.00000 0.00000 Ga 0.0078(3) 0.0077(3) 0.0068(3) 0.0039(3) 0.0004(3) 0.0007(3) O1 0.012(2) 0.012(2) 0.009(3) 0.006(2) 0.00000 0.00000 O2 0.006(2) 0.015(2) 0.013(2) 0.006(1) -0.001(1) -0.003(2) O3 0.011(2) 0.018(2) 0.012(1) 0.009(2) -0.005(1) -0.007(2)