#------------------------------------------------------------------------------ #$Date: 2015-10-05 12:11:05 +0300 (Mon, 05 Oct 2015) $ #$Revision: 159761 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/25/4002578.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_4002578 loop_ _publ_author_name 'Takahashi, J.' 'Kamiyama, T.' 'Yamane, H.' 'Hirosaki, N.' 'Yamamoto, Y.' 'Suehiro, T.' 'Shimada, M.' _publ_section_title ; Crystal structure of La4 Si2 O7 N2 analyzed by the Rietveld method using the time-of-flight neutron powder diffraction data ; _journal_name_full 'Chemistry of Materials (1,1989-)' _journal_page_first 1099 _journal_page_last 1104 _journal_volume 15 _journal_year 2003 _chemical_formula_sum 'La4 N2 O7 Si2' _chemical_name_systematic 'La4 (Si2 O7 N2)' _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90 _cell_angle_beta 110.9214 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.0375 _cell_length_b 10.99 _cell_length_c 11.1115 _cell_volume 916.793 _citation_journal_id_ASTM CMATEX _cod_data_source_file Takahashi_CMATEX_2003_301.cif _cod_data_source_block La4N2O7Si2 _cod_original_cell_volume 916.7931 _cod_database_code 4002578 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y+1/2,-z+1/2 -x,-y,-z x,-y-1/2,z-1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv O2 O-2 0.9731 0.2122 0.7481 0.95 0.0 O4 O-2 0.8432 0.2389 0.9863 0.98 0.0 N2 N-3 0.9731 0.2122 0.7481 0.05 0.0 La2 La+3 0.0842 0.1281 0.4263 1 0.0 La1 La+3 0.5887 0.1228 0.4203 1 0.0 N3 N-3 0.9445 0.0508 0.1589 0.36 0.0 O9 O-2 0.8245 0.0052 0.3948 1 0.0 O7 O-2 0.3939 0.2372 0.986 0.97 0.0 O1 O-2 0.1887 0.2167 0.1263 0.06 0.0 La3 La+3 0.278 0.0851 0.8048 1 0.0 Si1 Si+4 0.9808 0.1957 0.1288 1 0.0 N4 N-3 0.8432 0.2389 0.9863 0.02 0.0 O5 O-2 0.5218 0.2101 0.7443 0.88 0.0 N5 N-3 0.5218 0.2101 0.7443 0.12 0.0 N1 N-3 0.1887 0.2167 0.1263 0.94 0.0 O6 O-2 0.4731 0.0564 0.1719 0.54 0.0 Si2 Si+4 0.4019 0.1959 0.1293 1 0.0 O8 O-2 0.3199 0.005 0.3916 0.98 0.0 La4 La+3 0.7811 0.0692 0.8214 1 0.0 N6 N-3 0.4731 0.0564 0.1719 0.46 0.0 O3 O-2 0.9445 0.0508 0.1589 0.64 0.0 N7 N-3 0.3939 0.2372 0.986 0.03 0.0 N8 N-3 0.3199 0.005 0.3916 0.02 0.0