#------------------------------------------------------------------------------ #$Date: 2016-02-16 20:30:59 +0000 (Tue, 16 Feb 2016) $ #$Revision: 176467 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/07/4000750.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_4000750 loop_ _publ_author_name 'Wang, Xi' 'Li, Jiyang' 'Han, Yide' 'Li, Yi' 'Yu, Jihong' 'Xu, Ruren' _publ_section_title ; Na8CeSi6O18and Its Ti-Doped Analogue Na8Ce0.73Ti0.27Si6O18with Interesting Photovoltaic Properties ; _journal_issue 11 _journal_name_full 'Chemistry of Materials' _journal_page_first 2842 _journal_paper_doi 10.1021/cm200104t _journal_volume 23 _journal_year 2011 _chemical_formula_sum 'Ce0.08 Na0.67 O1.5 Si0.5' _chemical_formula_weight 65.05 _chemical_name_systematic ; ? ; _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 36 _cell_length_a 10.442(3) _cell_length_b 10.442(3) _cell_length_c 13.216(8) _cell_measurement_reflns_used 2748 _cell_measurement_temperature 296(2) _cell_volume 1248.0(9) _computing_cell_refinement 'Bruker SMART Apex II' _computing_data_collection 'Bruker SMART Apex II' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics SHELXP-97 _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_detector_area_resol_mean 5.00cm _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0760 _diffrn_reflns_av_sigmaI/netI 0.0423 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 2748 _diffrn_reflns_theta_full 28.13 _diffrn_reflns_theta_max 28.13 _diffrn_reflns_theta_min 2.73 _diffrn_standards_decay_% none _diffrn_standards_interval_count none _diffrn_standards_interval_time none _diffrn_standards_number none _exptl_absorpt_coefficient_mu 3.479 _exptl_absorpt_correction_T_max 0.9028 _exptl_absorpt_correction_T_min 0.8734 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details sadabs _exptl_crystal_colour gray _exptl_crystal_density_diffrn 3.116 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubic _exptl_crystal_F_000 1122 _exptl_crystal_size_max 0.04 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _refine_diff_density_max 4.816 _refine_diff_density_min -2.751 _refine_diff_density_rms 0.424 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.247 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 392 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.247 _refine_ls_R_factor_all 0.0919 _refine_ls_R_factor_gt 0.0895 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+302.7449P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2186 _refine_ls_wR_factor_ref 0.2203 _reflns_number_gt 376 _reflns_number_total 392 _reflns_threshold_expression >2sigma(I) _cod_data_source_file cm200104t_si_002.cif _cod_data_source_block c _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M R-3m _cod_original_formula_sum 'Ce0.08 Na0.67 O1.50 Si0.50' _cod_database_code 4000750 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' '-x, -x+y, -z' 'x-y, -y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' 'x, x-y, z' '-x+y, y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' loop_ _atom_site_label _atom_site_type_symbol _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 _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Ce1 Ce 0.3333 0.6667 0.1667 0.0114(7) Uani 1 12 d S Si1 Si 0.1489(3) 0.2978(6) 0.0692(4) 0.0176(12) Uani 1 2 d S O1 O 0.2383(10) 0.4765(19) 0.0581(13) 0.041(4) Uani 1 2 d S O2 O 0.1098(11) 0.220(2) 0.1753(12) 0.053(5) Uani 1 2 d S O3 O 0.2502(19) 0.2502(19) 0.0000 0.062(6) Uani 1 2 d S Na1 Na 0.5000 0.5000 0.0000 0.027(3) Uani 1 4 d S Na2 Na 0.3333 0.1667 0.1667 0.027(3) Uani 1 4 d S Na3 Na 0.0000 0.0000 0.2367(12) 0.022(3) Uani 1 6 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ce1 0.0126(8) 0.0126(8) 0.0091(11) 0.000 0.000 0.0063(4) Si1 0.0159(18) 0.012(2) 0.024(3) 0.0027(18) 0.0014(9) 0.0059(11) O1 0.045(8) 0.031(9) 0.042(9) -0.007(8) -0.004(4) 0.015(4) O2 0.078(11) 0.048(12) 0.022(7) -0.005(8) -0.003(4) 0.024(6) O3 0.043(7) 0.043(7) 0.079(14) -0.019(6) 0.019(6) 0.004(9) Na1 0.028(4) 0.028(4) 0.028(6) 0.000(3) 0.000(3) 0.015(5) Na2 0.033(7) 0.030(4) 0.021(5) -0.007(2) -0.014(5) 0.016(3) Na3 0.014(4) 0.014(4) 0.038(8) 0.000 0.000 0.0072(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Ce1 O1 179.999(1) 27 3_565 O1 Ce1 O1 96.7(7) 27 . O1 Ce1 O1 83.3(7) 3_565 . O1 Ce1 O1 96.7(7) 27 2_665 O1 Ce1 O1 83.3(7) 3_565 2_665 O1 Ce1 O1 83.3(7) . 2_665 O1 Ce1 O1 83.3(7) 27 25_565 O1 Ce1 O1 96.7(7) 3_565 25_565 O1 Ce1 O1 179.998(1) . 25_565 O1 Ce1 O1 96.7(7) 2_665 25_565 O1 Ce1 O1 83.3(7) 27 26_455 O1 Ce1 O1 96.7(7) 3_565 26_455 O1 Ce1 O1 96.7(7) . 26_455 O1 Ce1 O1 179.999(2) 2_665 26_455 O1 Ce1 O1 83.3(7) 25_565 26_455 O2 Si1 O1 122.0(10) . . O2 Si1 O3 112.2(5) . . O1 Si1 O3 102.1(8) . . O2 Si1 O3 112.2(5) . 21 O1 Si1 O3 102.1(7) . 21 O3 Si1 O3 104.5(9) . 21 Si1 O1 Ce1 134.9(10) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Ce1 O1 2.239(17) 27 Ce1 O1 2.239(17) 3_565 Ce1 O1 2.239(17) . Ce1 O1 2.240(17) 2_665 Ce1 O1 2.240(17) 25_565 Ce1 O1 2.240(17) 26_455 Si1 O2 1.569(18) . Si1 O1 1.623(18) . Si1 O3 1.652(5) . Si1 O3 1.652(5) 21 O3 Si1 1.652(5) 20