#------------------------------------------------------------------------------ #$Date: 2019-03-15 07:27:05 +0200 (Fri, 15 Mar 2019) $ #$Revision: 214129 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/07/1550748.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_1550748 loop_ _publ_author_name 'Fukuda, K.' 'Tsunoda, Y.' 'Urushihara, D.' 'Asaka, T.' 'Yoshida, H.' _publ_section_title ; Flux growth of doped lanthanum silicate oxyapatite crystals with hexagonal tabular morphology ; _journal_name_full 'Journal of the Ceramic Society of Japan' _journal_page_first 143 _journal_page_last 149 _journal_volume 127 _journal_year 2019 _chemical_formula_sum 'F0.2326 K0.8464 La9.113 O25.7674 Si5.895' _chemical_name_common La9.113K0.8464Si5.895O25.7674F0.2326 _space_group_IT_number 176 _space_group_name_H-M_alt 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 9.7078(2) _cell_length_b 9.7078(2) _cell_length_c 7.2393(1) _cell_volume 590.839(19) _cod_data_source_file La9K1Si6O26F.cif _cod_data_source_block LKSiOF _cod_original_formula_sum 'La9.113 K0.8464 Si5.895 O25.7674 F0.2326' _cod_database_code 1550748 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' '-y, x-y, z' 'y, -x+y, -z' '-x+y, -x, z' 'x-y, x, -z' '-x, -y, z+1/2' 'x, y, -z+1/2' 'y, -x+y, z+1/2' '-y, x-y, -z+1/2' 'x-y, x, z+1/2' '-x+y, -x, -z+1/2' 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 LaK 0.7782(17) 0.333333 0.666667 0.00142(4) Uiso 0.00879(6) La LaK 0.2116(17) 0.333333 0.666667 0.00142(4) Uiso 0.00879(6) K La 1.0 0.24265(2) 0.22934(2) 0.250000 Uiso 0.00705(5) La Si 0.9826(8) 0.02906(11) 0.40015(11) 0.250000 Uiso 0.0058(2) Si O1 1.0 0.1198(3) 0.5931(4) 0.250000 Uiso 0.0124(8) O O2 1.0 0.4832(4) 0.1627(4) 0.250000 Uiso 0.0176(9) O O3A 0.30(2) 0.0683(16) 0.3142(18) 0.0854(16) Uiso 0.0117(15) O O3B 0.70(2) 0.0954(7) 0.3520(9) 0.0657(7) Uiso 0.0117(15) O OF 0.8837(6) 0.000000 0.000000 0.250000 Uiso 0.042(3) O OF 0.1163(6) 0.000000 0.000000 0.250000 Uiso 0.042(3) F 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 LaK 0.00840(7) 0.0084(7) 0.00956(8) 0.00420(4) 0.00000 0.00000 LaK 0.00840(7) 0.0084(7) 0.00956(8) 0.00420(4) 0.00000 0.00000 La 0.00721(7) 0.00788(7) 0.00704(5) 0.00450(5) 0.00000 0.00000 Si 0.0048(3) 0.0058(3) 0.0069(2) 0.0026(3) 0.00000 0.00000 O1 0.0129(10) 0.0065(9) 0.0180(9) 0.0049(8) 0.00000 0.00000 O2 0.0178(13) 0.0071(10) 0.0214(11) 0.0013(9) 0.00000 0.00000 O3A 0.0102(16) 0.016(2) 0.0097(10) 0.0074(16) -0.0020(10) -0.0052(12) O3B 0.0102(16) 0.016(2) 0.0097(10) 0.0074(16) -0.0020(10) -0.0052(12) OF 0.0122(15) 0.0122(15) 0.103(8) 0.0061(8) 0.00000 0.00000 OF 0.0122(15) 0.0122(15) 0.103(8) 0.0061(8) 0.00000 0.00000