# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_New_Global_Publ_Block _refine_ls_number_reflns 42 #Added by publCIF _computing_data_collection N/A #Added by publCIF _computing_cell_refinement Rietveld #Added by publCIF _computing_data_reduction N/A #Added by publCIF _computing_structure_solution N/A #Added by publCIF _computing_structure_refinement 'TOPAS v4.2' #Added by publCIF _computing_molecular_graphics N/A #Added by publCIF _computing_publication_material 'PDViPeR v1.0' #Added by publCIF _atom_sites_solution_primary ? #Added by publCIF _refine_ls_structure_factor_coef ? #Added by publCIF _diffrn_standards_number ? #Added by publCIF _diffrn_reflns_number 42 #Added by publCIF _exptl_absorpt_correction_type ? #Added by publCIF _diffrn_reflns_limit_h_min ? #Added by publCIF _diffrn_measurement_method ? #Added by publCIF _diffrn_reflns_theta_max ? #Added by publCIF _diffrn_radiation_monochromator ? #Added by publCIF _diffrn_reflns_av_R_equivalents ? #Added by publCIF _reflns_threshold_expression ? #Added by publCIF _diffrn_measurement_device_type ? #Added by publCIF _exptl_crystal_density_diffrn 7.2347(2) #Added by publCIF _exptl_crystal_description ? #Added by publCIF _symmetry_space_group_name_hall ? #============================================================================== _refine_ls_number_constraints ? #Added by publCIF _refine_ls_weighting_scheme ? #Added by publCIF _refine_ls_wR_factor_ref ? #Added by publCIF _refine_ls_R_factor_gt ? #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _reflns_number_gt ? #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _exptl_absorpt_coefficient_mu ? #Added by publCIF _cell_measurement_theta_min ? #Added by publCIF _cell_measurement_reflns_used 42 #Added by publCIF _diffrn_radiation_wavelength 0.68761(2) #Added by publCIF _diffrn_radiation_type Synchrotron #Added by publCIF _cell_special_details ? #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _exptl_crystal_F_000 ? #Added by publCIF _diffrn_radiation_source Synchrotron #Added by publCIF _chemical_formula_weight 695.76 #Added by publCIF _chemical_formula_iupac Ce0.8Gd0.2O1.90 #Added by publCIF _audit_update_record ; 2013-05-06 # Formatted by publCIF ; _chemical_name_mineral 'Gadolinia-doped ceria' _cell_length_a 5.4254(2) _cell_length_b 5.4254(2) _cell_length_c 5.4254(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.69(1) _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, -z, -y' '-x, -z, y' '-x, -z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z, y' '-x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, y, -z' '-x, y, z' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, -z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-y, -x, -z' '-y, -x, z' '-y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -z, -x' '-y, -z, x' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z, x' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, x, -z' '-y, x, z' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' '-y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' '-z, -x, -y' '-z, -x, y' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, -y, -x' '-z, -y, x' '-z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y, x' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' '-z, x, -y' '-z, x, y' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' 'z, -x, -y' 'z, -x, y' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, -y, -x' 'z, -y, x' 'z, -y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'z, y, -x' 'z, y, x' 'z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, x, -y' 'z, x, y' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y, x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, -y+1/2, x' 'z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'y, -x, -z' 'y, -x, z' 'y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' 'y, -z, -x' 'y, -z, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z, -x' 'y, z, x' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y, x, -z' 'y, x, z' 'y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'x, -y, -z' 'x, -y, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -z, -y' 'x, -z, y' 'x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'x, z, -y' 'x, z, y' 'x, z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, y, -z' 'x, y, z' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'x+1/2, z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ce1 Ce 4 0 0 0 0.8 0.4521 Gd Gd 4 0 0 0 0.2 1.9636 O O 8 0.25 0.25 0.25 0.95 1.0761 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 144.70 148.01 426.04 o 0 0 2 59.69 59.83 164.25 o 0 2 2 220.32 221.71 637.61 o 3 1 1 260.19 265.55 764.23 o 2 2 2 56.00 56.39 148.54 o 0 0 4 69.39 70.07 185.79 o 3 3 1 182.83 185.19 516.34 o 0 4 2 128.09 130.89 357.43 o 4 2 2 196.89 197.46 547.51 o 3 3 3 45.84 45.65 125.60 o 5 1 1 137.53 136.96 376.81 o 0 4 4 74.11 73.96 187.99 o 5 3 1 214.27 216.81 593.12 o 4 4 2 80.65 81.70 211.21 o 0 0 6 20.16 20.43 52.80 o 0 6 2 115.53 117.02 304.10 o 5 3 3 85.38 85.19 213.36 o 6 2 2 65.38 66.75 174.12 o 4 4 4 30.75 30.19 67.07 o 5 5 1 69.25 70.34 181.80 o 7 1 1 69.25 70.34 181.80 o 0 6 4 53.67 53.59 125.20 o 6 4 2 150.07 150.84 388.54 o 5 5 3 57.03 57.44 149.04 o 7 3 1 114.06 114.89 298.08 o 0 0 8 15.50 15.44 33.41 o 7 3 3 47.60 47.63 107.12 o 6 4 4 37.52 37.49 88.49 o 0 8 2 37.52 37.49 88.49 o 0 6 6 25.94 26.12 61.66 o 8 2 2 51.87 52.24 123.33 o 5 5 5 13.40 13.41 32.17 o 7 5 1 80.38 80.49 193.04 o 6 6 2 31.90 31.82 68.77 o 0 8 4 43.90 44.85 98.83 o 7 5 3 68.59 69.25 166.32 o 9 1 1 34.30 34.63 83.16 o 8 4 2 54.80 55.30 123.86 o 6 6 4 37.52 38.02 82.43 o 9 3 1 59.07 59.24 133.21 o 8 4 4 32.33 31.87 68.50 o 7 5 5 25.64 25.54 58.84 o 9 3 3 25.64 25.54 58.84 o 7 7 1 25.64 25.54 58.84 o 0 8 6 20.75 20.54 44.19 o 0 0 10 5.19 5.13 11.05 o 8 6 2 56.12 57.22 132.12 o 0 10 2 28.06 28.61 66.06 o 7 7 3 22.41 22.96 51.55 o 9 5 1 44.83 45.91 103.09 o 6 6 6 6.09 6.17 13.33 o 10 2 2 18.26 18.52 39.98 o 9 5 3 39.42 40.23 86.59 o 8 6 4 32.33 32.31 70.21 o 0 10 4 16.17 16.16 35.10 o 10 4 2 43.03 44.28 95.62 o 7 7 5 17.43 17.66 37.89 o 11 1 1 17.43 17.66 37.89 o _database_code_depnum_ccdc_archive 'CCDC 947677' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_New_Global_Publ_Block _refine_ls_number_reflns 42 #Added by publCIF _computing_data_collection N/A #Added by publCIF _computing_cell_refinement Rietveld #Added by publCIF _computing_data_reduction N/A #Added by publCIF _computing_structure_solution N/A #Added by publCIF _computing_structure_refinement 'TOPAS v4.2' #Added by publCIF _computing_molecular_graphics N/A #Added by publCIF _computing_publication_material 'PDViPeR v1.0' #Added by publCIF _atom_sites_solution_primary ? #Added by publCIF _refine_ls_structure_factor_coef ? #Added by publCIF _diffrn_standards_number ? #Added by publCIF _diffrn_reflns_number 42 #Added by publCIF _exptl_absorpt_correction_type ? #Added by publCIF _diffrn_reflns_limit_h_min ? #Added by publCIF _diffrn_measurement_method ? #Added by publCIF _diffrn_reflns_theta_max ? #Added by publCIF _diffrn_radiation_monochromator ? #Added by publCIF _diffrn_reflns_av_R_equivalents ? #Added by publCIF _reflns_threshold_expression ? #Added by publCIF _diffrn_measurement_device_type ? #Added by publCIF _exptl_crystal_density_diffrn 7.1643(1) #Added by publCIF _exptl_crystal_description ? #Added by publCIF _symmetry_space_group_name_hall ? #============================================================================== _refine_ls_number_constraints ? #Added by publCIF _refine_ls_weighting_scheme ? #Added by publCIF _refine_ls_wR_factor_ref ? #Added by publCIF _refine_ls_R_factor_gt ? #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _reflns_number_gt ? #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _exptl_absorpt_coefficient_mu ? #Added by publCIF _cell_measurement_theta_min ? #Added by publCIF _cell_measurement_reflns_used 42 #Added by publCIF _diffrn_radiation_wavelength 0.68761(2) #Added by publCIF _diffrn_radiation_type Synchrotron #Added by publCIF _cell_special_details ? #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _exptl_crystal_F_000 ? #Added by publCIF _diffrn_radiation_source Synchrotron #Added by publCIF _chemical_formula_weight 689.36 #Added by publCIF _chemical_formula_iupac Ce0.8Gd0.2O1.90 #Added by publCIF _audit_update_record ; 2013-05-06 # Formatted by publCIF ; _chemical_name_mineral 'Gadolinia-doped ceria' _cell_length_a 5.4263(2) _cell_length_b 5.4263(2) _cell_length_c 5.4263(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.78(3) _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, -z, -y' '-x, -z, y' '-x, -z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z, y' '-x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, y, -z' '-x, y, z' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, -z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-y, -x, -z' '-y, -x, z' '-y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -z, -x' '-y, -z, x' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z, x' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, x, -z' '-y, x, z' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' '-y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' '-z, -x, -y' '-z, -x, y' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, -y, -x' '-z, -y, x' '-z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y, x' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' '-z, x, -y' '-z, x, y' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' 'z, -x, -y' 'z, -x, y' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, -y, -x' 'z, -y, x' 'z, -y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'z, y, -x' 'z, y, x' 'z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, x, -y' 'z, x, y' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y, x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, -y+1/2, x' 'z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'y, -x, -z' 'y, -x, z' 'y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' 'y, -z, -x' 'y, -z, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z, -x' 'y, z, x' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y, x, -z' 'y, x, z' 'y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'x, -y, -z' 'x, -y, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -z, -y' 'x, -z, y' 'x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'x, z, -y' 'x, z, y' 'x, z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, y, -z' 'x, y, z' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'x+1/2, z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ce1 Ce 4 0 0 0 0.6 0.8862 Ce2 Ce 4 0 0 0 0.2 1.4062 Gd Gd 4 0 0 0 0.2 0.1496 O O 8 0.25 0.25 0.25 0.9 0.9210 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 144.70 148.01 426.04 o 0 0 2 59.69 59.83 164.25 o 0 2 2 220.32 221.71 637.61 o 3 1 1 260.19 265.55 764.23 o 2 2 2 56.00 56.39 148.54 o 0 0 4 69.39 70.07 185.79 o 3 3 1 182.83 185.19 516.34 o 0 4 2 128.09 130.89 357.43 o 4 2 2 196.89 197.46 547.51 o 3 3 3 45.84 45.65 125.60 o 5 1 1 137.53 136.96 376.81 o 0 4 4 74.11 73.96 187.99 o 5 3 1 214.27 216.81 593.12 o 4 4 2 80.65 81.70 211.21 o 0 0 6 20.16 20.43 52.80 o 0 6 2 115.53 117.02 304.10 o 5 3 3 85.38 85.19 213.36 o 6 2 2 65.38 66.75 174.12 o 4 4 4 30.75 30.19 67.07 o 5 5 1 69.25 70.34 181.80 o 7 1 1 69.25 70.34 181.80 o 0 6 4 53.67 53.59 125.20 o 6 4 2 150.07 150.84 388.54 o 5 5 3 57.03 57.44 149.04 o 7 3 1 114.06 114.89 298.08 o 0 0 8 15.50 15.44 33.41 o 7 3 3 47.60 47.63 107.12 o 6 4 4 37.52 37.49 88.49 o 0 8 2 37.52 37.49 88.49 o 0 6 6 25.94 26.12 61.66 o 8 2 2 51.87 52.24 123.33 o 5 5 5 13.40 13.41 32.17 o 7 5 1 80.38 80.49 193.04 o 6 6 2 31.90 31.82 68.77 o 0 8 4 43.90 44.85 98.83 o 7 5 3 68.59 69.25 166.32 o 9 1 1 34.30 34.63 83.16 o 8 4 2 54.80 55.30 123.86 o 6 6 4 37.52 38.02 82.43 o 9 3 1 59.07 59.24 133.21 o 8 4 4 32.33 31.87 68.50 o 7 5 5 25.64 25.54 58.84 o 9 3 3 25.64 25.54 58.84 o 7 7 1 25.64 25.54 58.84 o 0 8 6 20.75 20.54 44.19 o 0 0 10 5.19 5.13 11.05 o 8 6 2 56.12 57.22 132.12 o 0 10 2 28.06 28.61 66.06 o 7 7 3 22.41 22.96 51.55 o 9 5 1 44.83 45.91 103.09 o 6 6 6 6.09 6.17 13.33 o 10 2 2 18.26 18.52 39.98 o 9 5 3 39.42 40.23 86.59 o 8 6 4 32.33 32.31 70.21 o 0 10 4 16.17 16.16 35.10 o 10 4 2 43.03 44.28 95.62 o 7 7 5 17.43 17.66 37.89 o 11 1 1 17.43 17.66 37.89 o _database_code_depnum_ccdc_archive 'CCDC 947678' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_New_Global_Publ_Block _refine_ls_number_reflns 42 #Added by publCIF _computing_data_collection N/A #Added by publCIF _computing_cell_refinement Rietveld #Added by publCIF _computing_data_reduction N/A #Added by publCIF _computing_structure_solution N/A #Added by publCIF _computing_structure_refinement 'TOPAS v4.2' #Added by publCIF _computing_molecular_graphics N/A #Added by publCIF _computing_publication_material 'PDViPeR v1.0' #Added by publCIF _atom_sites_solution_primary ? #Added by publCIF _refine_ls_structure_factor_coef ? #Added by publCIF _diffrn_standards_number ? #Added by publCIF _diffrn_reflns_number 42 #Added by publCIF _exptl_absorpt_correction_type ? #Added by publCIF _diffrn_reflns_limit_h_min ? #Added by publCIF _diffrn_measurement_method ? #Added by publCIF _diffrn_reflns_theta_max ? #Added by publCIF _diffrn_radiation_monochromator ? #Added by publCIF _diffrn_reflns_av_R_equivalents ? #Added by publCIF _reflns_threshold_expression ? #Added by publCIF _diffrn_measurement_device_type ? #Added by publCIF _exptl_crystal_density_diffrn 7.1120(3) #Added by publCIF _exptl_crystal_description ? #Added by publCIF _symmetry_space_group_name_hall ? #============================================================================== _refine_ls_number_constraints ? #Added by publCIF _refine_ls_weighting_scheme ? #Added by publCIF _refine_ls_wR_factor_ref ? #Added by publCIF _refine_ls_R_factor_gt ? #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _reflns_number_gt ? #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _exptl_absorpt_coefficient_mu ? #Added by publCIF _cell_measurement_theta_min ? #Added by publCIF _cell_measurement_reflns_used 42 #Added by publCIF _diffrn_radiation_wavelength 0.68761(2) #Added by publCIF _diffrn_radiation_type Synchrotron #Added by publCIF _cell_special_details ? #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _exptl_crystal_F_000 ? #Added by publCIF _diffrn_radiation_source Synchrotron #Added by publCIF _chemical_formula_weight 684.753 #Added by publCIF _chemical_formula_iupac Ce0.8Gd0.2O1.90 #Added by publCIF _audit_update_record ; 2013-05-06 # Formatted by publCIF ; _chemical_name_mineral 'Gadolinia-doped ceria' _cell_length_a 5.4275(1) _cell_length_b 5.4275(1) _cell_length_c 5.4275(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.878(6) _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, -z, -y' '-x, -z, y' '-x, -z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z, y' '-x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, y, -z' '-x, y, z' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, -z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-y, -x, -z' '-y, -x, z' '-y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -z, -x' '-y, -z, x' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z, x' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, x, -z' '-y, x, z' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' '-y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' '-z, -x, -y' '-z, -x, y' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, -y, -x' '-z, -y, x' '-z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y, x' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' '-z, x, -y' '-z, x, y' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' 'z, -x, -y' 'z, -x, y' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, -y, -x' 'z, -y, x' 'z, -y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'z, y, -x' 'z, y, x' 'z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, x, -y' 'z, x, y' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y, x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, -y+1/2, x' 'z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'y, -x, -z' 'y, -x, z' 'y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' 'y, -z, -x' 'y, -z, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z, -x' 'y, z, x' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y, x, -z' 'y, x, z' 'y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'x, -y, -z' 'x, -y, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -z, -y' 'x, -z, y' 'x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'x, z, -y' 'x, z, y' 'x, z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, y, -z' 'x, y, z' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'x+1/2, z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ce1 Ce 4 0 0 0 0.456 1.0266 Ce2 Ce 4 0 0 0 0.344 0.9922 Gd Gd 4 0 0 0 0.2 0.0526 O O 8 0.25 0.25 0.25 0.864 0.6667 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 144.70 148.01 426.04 o 0 0 2 59.69 59.83 164.25 o 0 2 2 220.32 221.71 637.61 o 3 1 1 260.19 265.55 764.23 o 2 2 2 56.00 56.39 148.54 o 0 0 4 69.39 70.07 185.79 o 3 3 1 182.83 185.19 516.34 o 0 4 2 128.09 130.89 357.43 o 4 2 2 196.89 197.46 547.51 o 3 3 3 45.84 45.65 125.60 o 5 1 1 137.53 136.96 376.81 o 0 4 4 74.11 73.96 187.99 o 5 3 1 214.27 216.81 593.12 o 4 4 2 80.65 81.70 211.21 o 0 0 6 20.16 20.43 52.80 o 0 6 2 115.53 117.02 304.10 o 5 3 3 85.38 85.19 213.36 o 6 2 2 65.38 66.75 174.12 o 4 4 4 30.75 30.19 67.07 o 5 5 1 69.25 70.34 181.80 o 7 1 1 69.25 70.34 181.80 o 0 6 4 53.67 53.59 125.20 o 6 4 2 150.07 150.84 388.54 o 5 5 3 57.03 57.44 149.04 o 7 3 1 114.06 114.89 298.08 o 0 0 8 15.50 15.44 33.41 o 7 3 3 47.60 47.63 107.12 o 6 4 4 37.52 37.49 88.49 o 0 8 2 37.52 37.49 88.49 o 0 6 6 25.94 26.12 61.66 o 8 2 2 51.87 52.24 123.33 o 5 5 5 13.40 13.41 32.17 o 7 5 1 80.38 80.49 193.04 o 6 6 2 31.90 31.82 68.77 o 0 8 4 43.90 44.85 98.83 o 7 5 3 68.59 69.25 166.32 o 9 1 1 34.30 34.63 83.16 o 8 4 2 54.80 55.30 123.86 o 6 6 4 37.52 38.02 82.43 o 9 3 1 59.07 59.24 133.21 o 8 4 4 32.33 31.87 68.50 o 7 5 5 25.64 25.54 58.84 o 9 3 3 25.64 25.54 58.84 o 7 7 1 25.64 25.54 58.84 o 0 8 6 20.75 20.54 44.19 o 0 0 10 5.19 5.13 11.05 o 8 6 2 56.12 57.22 132.12 o 0 10 2 28.06 28.61 66.06 o 7 7 3 22.41 22.96 51.55 o 9 5 1 44.83 45.91 103.09 o 6 6 6 6.09 6.17 13.33 o 10 2 2 18.26 18.52 39.98 o 9 5 3 39.42 40.23 86.59 o 8 6 4 32.33 32.31 70.21 o 0 10 4 16.17 16.16 35.10 o 10 4 2 43.03 44.28 95.62 o 7 7 5 17.43 17.66 37.89 o 11 1 1 17.43 17.66 37.89 o _database_code_depnum_ccdc_archive 'CCDC 947679' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_New_Global_Publ_Block _refine_ls_number_reflns 42 #Added by publCIF _computing_data_collection N/A #Added by publCIF _computing_cell_refinement Rietveld #Added by publCIF _computing_data_reduction N/A #Added by publCIF _computing_structure_solution N/A #Added by publCIF _computing_structure_refinement 'TOPAS v4.2' #Added by publCIF _computing_molecular_graphics N/A #Added by publCIF _computing_publication_material 'PDViPeR v1.0' #Added by publCIF _atom_sites_solution_primary ? #Added by publCIF _refine_ls_structure_factor_coef ? #Added by publCIF _diffrn_standards_number ? #Added by publCIF _diffrn_reflns_number 42 #Added by publCIF _exptl_absorpt_correction_type ? #Added by publCIF _diffrn_reflns_limit_h_min ? #Added by publCIF _diffrn_measurement_method ? #Added by publCIF _diffrn_reflns_theta_max ? #Added by publCIF _diffrn_radiation_monochromator ? #Added by publCIF _diffrn_reflns_av_R_equivalents ? #Added by publCIF _reflns_threshold_expression ? #Added by publCIF _diffrn_measurement_device_type ? #Added by publCIF _exptl_crystal_density_diffrn 7.2356(1) #Added by publCIF _exptl_crystal_description ? #Added by publCIF _symmetry_space_group_name_hall ? #============================================================================== _refine_ls_number_constraints ? #Added by publCIF _refine_ls_weighting_scheme ? #Added by publCIF _refine_ls_wR_factor_ref ? #Added by publCIF _refine_ls_R_factor_gt ? #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _reflns_number_gt ? #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _exptl_absorpt_coefficient_mu ? #Added by publCIF _cell_measurement_theta_min ? #Added by publCIF _cell_measurement_reflns_used 42 #Added by publCIF _diffrn_radiation_wavelength 0.68761(2) #Added by publCIF _diffrn_radiation_type Synchrotron #Added by publCIF _cell_special_details ? #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _exptl_crystal_F_000 ? #Added by publCIF _diffrn_radiation_source Synchrotron #Added by publCIF _chemical_formula_weight 695.76 #Added by publCIF _chemical_formula_iupac Ce0.8Gd0.2O1.90 #Added by publCIF _audit_update_record ; 2013-05-06 # Formatted by publCIF ; _chemical_name_mineral 'Gadolinia-doped ceria' _cell_length_a 5.4251(3) _cell_length_b 5.4251(3) _cell_length_c 5.4251(3) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.78(3) _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, -z, -y' '-x, -z, y' '-x, -z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z, y' '-x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, y, -z' '-x, y, z' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, -z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-y, -x, -z' '-y, -x, z' '-y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -z, -x' '-y, -z, x' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z, x' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, x, -z' '-y, x, z' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' '-y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' '-z, -x, -y' '-z, -x, y' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, -y, -x' '-z, -y, x' '-z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y, x' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' '-z, x, -y' '-z, x, y' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' 'z, -x, -y' 'z, -x, y' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, -y, -x' 'z, -y, x' 'z, -y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'z, y, -x' 'z, y, x' 'z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, x, -y' 'z, x, y' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y, x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, -y+1/2, x' 'z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'y, -x, -z' 'y, -x, z' 'y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' 'y, -z, -x' 'y, -z, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z, -x' 'y, z, x' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y, x, -z' 'y, x, z' 'y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'x, -y, -z' 'x, -y, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -z, -y' 'x, -z, y' 'x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'x, z, -y' 'x, z, y' 'x, z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, y, -z' 'x, y, z' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'x+1/2, z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ce1 Ce 4 0 0 0 0.8 0.8819 Gd Gd 4 0 0 0 0.2 0.0162 O O 8 0.25 0.25 0.25 0.95 1.0316 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 144.70 148.01 426.04 o 0 0 2 59.69 59.83 164.25 o 0 2 2 220.32 221.71 637.61 o 3 1 1 260.19 265.55 764.23 o 2 2 2 56.00 56.39 148.54 o 0 0 4 69.39 70.07 185.79 o 3 3 1 182.83 185.19 516.34 o 0 4 2 128.09 130.89 357.43 o 4 2 2 196.89 197.46 547.51 o 3 3 3 45.84 45.65 125.60 o 5 1 1 137.53 136.96 376.81 o 0 4 4 74.11 73.96 187.99 o 5 3 1 214.27 216.81 593.12 o 4 4 2 80.65 81.70 211.21 o 0 0 6 20.16 20.43 52.80 o 0 6 2 115.53 117.02 304.10 o 5 3 3 85.38 85.19 213.36 o 6 2 2 65.38 66.75 174.12 o 4 4 4 30.75 30.19 67.07 o 5 5 1 69.25 70.34 181.80 o 7 1 1 69.25 70.34 181.80 o 0 6 4 53.67 53.59 125.20 o 6 4 2 150.07 150.84 388.54 o 5 5 3 57.03 57.44 149.04 o 7 3 1 114.06 114.89 298.08 o 0 0 8 15.50 15.44 33.41 o 7 3 3 47.60 47.63 107.12 o 6 4 4 37.52 37.49 88.49 o 0 8 2 37.52 37.49 88.49 o 0 6 6 25.94 26.12 61.66 o 8 2 2 51.87 52.24 123.33 o 5 5 5 13.40 13.41 32.17 o 7 5 1 80.38 80.49 193.04 o 6 6 2 31.90 31.82 68.77 o 0 8 4 43.90 44.85 98.83 o 7 5 3 68.59 69.25 166.32 o 9 1 1 34.30 34.63 83.16 o 8 4 2 54.80 55.30 123.86 o 6 6 4 37.52 38.02 82.43 o 9 3 1 59.07 59.24 133.21 o 8 4 4 32.33 31.87 68.50 o 7 5 5 25.64 25.54 58.84 o 9 3 3 25.64 25.54 58.84 o 7 7 1 25.64 25.54 58.84 o 0 8 6 20.75 20.54 44.19 o 0 0 10 5.19 5.13 11.05 o 8 6 2 56.12 57.22 132.12 o 0 10 2 28.06 28.61 66.06 o 7 7 3 22.41 22.96 51.55 o 9 5 1 44.83 45.91 103.09 o 6 6 6 6.09 6.17 13.33 o 10 2 2 18.26 18.52 39.98 o 9 5 3 39.42 40.23 86.59 o 8 6 4 32.33 32.31 70.21 o 0 10 4 16.17 16.16 35.10 o 10 4 2 43.03 44.28 95.62 o 7 7 5 17.43 17.66 37.89 o 11 1 1 17.43 17.66 37.89 o _database_code_depnum_ccdc_archive 'CCDC 947680' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_New_Global_Publ_Block _refine_ls_number_reflns 42 #Added by publCIF _computing_data_collection N/A #Added by publCIF _computing_cell_refinement Rietveld #Added by publCIF _computing_data_reduction N/A #Added by publCIF _computing_structure_solution N/A #Added by publCIF _computing_structure_refinement 'TOPAS v4.2' #Added by publCIF _computing_molecular_graphics N/A #Added by publCIF _computing_publication_material 'PDViPeR v1.0' #Added by publCIF _atom_sites_solution_primary ? #Added by publCIF _refine_ls_structure_factor_coef ? #Added by publCIF _diffrn_standards_number ? #Added by publCIF _diffrn_reflns_number 42 #Added by publCIF _exptl_absorpt_correction_type ? #Added by publCIF _diffrn_reflns_limit_h_min ? #Added by publCIF _diffrn_measurement_method ? #Added by publCIF _diffrn_reflns_theta_max ? #Added by publCIF _diffrn_radiation_monochromator ? #Added by publCIF _diffrn_reflns_av_R_equivalents ? #Added by publCIF _reflns_threshold_expression ? #Added by publCIF _diffrn_measurement_device_type ? #Added by publCIF _exptl_crystal_density_diffrn 7.2321(2) #Added by publCIF _exptl_crystal_description ? #Added by publCIF _symmetry_space_group_name_hall ? #============================================================================== _refine_ls_number_constraints ? #Added by publCIF _refine_ls_weighting_scheme ? #Added by publCIF _refine_ls_wR_factor_ref ? #Added by publCIF _refine_ls_R_factor_gt ? #Added by publCIF _refine_ls_matrix_type ? #Added by publCIF _reflns_number_gt ? #Added by publCIF _cell_formula_units_Z 4 #Added by publCIF _exptl_absorpt_coefficient_mu ? #Added by publCIF _cell_measurement_theta_min ? #Added by publCIF _cell_measurement_reflns_used 42 #Added by publCIF _diffrn_radiation_wavelength 0.68761(2) #Added by publCIF _diffrn_radiation_type Synchrotron #Added by publCIF _cell_special_details ? #Added by publCIF _symmetry_cell_setting cubic #Added by publCIF _exptl_crystal_F_000 ? #Added by publCIF _diffrn_radiation_source Synchrotron #Added by publCIF _chemical_formula_weight 695.76 #Added by publCIF _chemical_formula_iupac Ce0.8Gd0.2O1.90 #Added by publCIF _audit_update_record ; 2013-05-06 # Formatted by publCIF ; _chemical_name_mineral 'Gadolinia-doped ceria' _cell_length_a 5.4260(1) _cell_length_b 5.4260(1) _cell_length_c 5.4260(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 159.750(4) _symmetry_space_group_name_H-M Fm-3m loop_ _symmetry_equiv_pos_as_xyz '-x, -y, -z' '-x, -y, z' '-x, -y+1/2, -z+1/2' '-x, -y+1/2, z+1/2' '-x, -z, -y' '-x, -z, y' '-x, -z+1/2, -y+1/2' '-x, -z+1/2, y+1/2' '-x, z, -y' '-x, z, y' '-x, z+1/2, -y+1/2' '-x, z+1/2, y+1/2' '-x, y, -z' '-x, y, z' '-x, y+1/2, -z+1/2' '-x, y+1/2, z+1/2' '-x+1/2, -y, -z+1/2' '-x+1/2, -y, z+1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, -y+1/2, z' '-x+1/2, -z, -y+1/2' '-x+1/2, -z, y+1/2' '-x+1/2, -z+1/2, -y' '-x+1/2, -z+1/2, y' '-x+1/2, z, -y+1/2' '-x+1/2, z, y+1/2' '-x+1/2, z+1/2, -y' '-x+1/2, z+1/2, y' '-x+1/2, y, -z+1/2' '-x+1/2, y, z+1/2' '-x+1/2, y+1/2, -z' '-x+1/2, y+1/2, z' '-y, -x, -z' '-y, -x, z' '-y, -x+1/2, -z+1/2' '-y, -x+1/2, z+1/2' '-y, -z, -x' '-y, -z, x' '-y, -z+1/2, -x+1/2' '-y, -z+1/2, x+1/2' '-y, z, -x' '-y, z, x' '-y, z+1/2, -x+1/2' '-y, z+1/2, x+1/2' '-y, x, -z' '-y, x, z' '-y, x+1/2, -z+1/2' '-y, x+1/2, z+1/2' '-y+1/2, -x, -z+1/2' '-y+1/2, -x, z+1/2' '-y+1/2, -x+1/2, -z' '-y+1/2, -x+1/2, z' '-y+1/2, -z, -x+1/2' '-y+1/2, -z, x+1/2' '-y+1/2, -z+1/2, -x' '-y+1/2, -z+1/2, x' '-y+1/2, z, -x+1/2' '-y+1/2, z, x+1/2' '-y+1/2, z+1/2, -x' '-y+1/2, z+1/2, x' '-y+1/2, x, -z+1/2' '-y+1/2, x, z+1/2' '-y+1/2, x+1/2, -z' '-y+1/2, x+1/2, z' '-z, -x, -y' '-z, -x, y' '-z, -x+1/2, -y+1/2' '-z, -x+1/2, y+1/2' '-z, -y, -x' '-z, -y, x' '-z, -y+1/2, -x+1/2' '-z, -y+1/2, x+1/2' '-z, y, -x' '-z, y, x' '-z, y+1/2, -x+1/2' '-z, y+1/2, x+1/2' '-z, x, -y' '-z, x, y' '-z, x+1/2, -y+1/2' '-z, x+1/2, y+1/2' '-z+1/2, -x, -y+1/2' '-z+1/2, -x, y+1/2' '-z+1/2, -x+1/2, -y' '-z+1/2, -x+1/2, y' '-z+1/2, -y, -x+1/2' '-z+1/2, -y, x+1/2' '-z+1/2, -y+1/2, -x' '-z+1/2, -y+1/2, x' '-z+1/2, y, -x+1/2' '-z+1/2, y, x+1/2' '-z+1/2, y+1/2, -x' '-z+1/2, y+1/2, x' '-z+1/2, x, -y+1/2' '-z+1/2, x, y+1/2' '-z+1/2, x+1/2, -y' '-z+1/2, x+1/2, y' 'z, -x, -y' 'z, -x, y' 'z, -x+1/2, -y+1/2' 'z, -x+1/2, y+1/2' 'z, -y, -x' 'z, -y, x' 'z, -y+1/2, -x+1/2' 'z, -y+1/2, x+1/2' 'z, y, -x' 'z, y, x' 'z, y+1/2, -x+1/2' 'z, y+1/2, x+1/2' 'z, x, -y' 'z, x, y' 'z, x+1/2, -y+1/2' 'z, x+1/2, y+1/2' 'z+1/2, -x, -y+1/2' 'z+1/2, -x, y+1/2' 'z+1/2, -x+1/2, -y' 'z+1/2, -x+1/2, y' 'z+1/2, -y, -x+1/2' 'z+1/2, -y, x+1/2' 'z+1/2, -y+1/2, -x' 'z+1/2, -y+1/2, x' 'z+1/2, y, -x+1/2' 'z+1/2, y, x+1/2' 'z+1/2, y+1/2, -x' 'z+1/2, y+1/2, x' 'z+1/2, x, -y+1/2' 'z+1/2, x, y+1/2' 'z+1/2, x+1/2, -y' 'z+1/2, x+1/2, y' 'y, -x, -z' 'y, -x, z' 'y, -x+1/2, -z+1/2' 'y, -x+1/2, z+1/2' 'y, -z, -x' 'y, -z, x' 'y, -z+1/2, -x+1/2' 'y, -z+1/2, x+1/2' 'y, z, -x' 'y, z, x' 'y, z+1/2, -x+1/2' 'y, z+1/2, x+1/2' 'y, x, -z' 'y, x, z' 'y, x+1/2, -z+1/2' 'y, x+1/2, z+1/2' 'y+1/2, -x, -z+1/2' 'y+1/2, -x, z+1/2' 'y+1/2, -x+1/2, -z' 'y+1/2, -x+1/2, z' 'y+1/2, -z, -x+1/2' 'y+1/2, -z, x+1/2' 'y+1/2, -z+1/2, -x' 'y+1/2, -z+1/2, x' 'y+1/2, z, -x+1/2' 'y+1/2, z, x+1/2' 'y+1/2, z+1/2, -x' 'y+1/2, z+1/2, x' 'y+1/2, x, -z+1/2' 'y+1/2, x, z+1/2' 'y+1/2, x+1/2, -z' 'y+1/2, x+1/2, z' 'x, -y, -z' 'x, -y, z' 'x, -y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x, -z, -y' 'x, -z, y' 'x, -z+1/2, -y+1/2' 'x, -z+1/2, y+1/2' 'x, z, -y' 'x, z, y' 'x, z+1/2, -y+1/2' 'x, z+1/2, y+1/2' 'x, y, -z' 'x, y, z' 'x, y+1/2, -z+1/2' 'x, y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' 'x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 'x+1/2, -z, -y+1/2' 'x+1/2, -z, y+1/2' 'x+1/2, -z+1/2, -y' 'x+1/2, -z+1/2, y' 'x+1/2, z, -y+1/2' 'x+1/2, z, y+1/2' 'x+1/2, z+1/2, -y' 'x+1/2, z+1/2, y' 'x+1/2, y, -z+1/2' 'x+1/2, y, z+1/2' 'x+1/2, y+1/2, -z' 'x+1/2, y+1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Ce1 Ce 4 0 0 0 0.8 1.0118 Gd Gd 4 0 0 0 0.2 0.0043 O O 8 0.25 0.25 0.25 0.95 1.0493 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 1 1 144.70 148.01 426.04 o 0 0 2 59.69 59.83 164.25 o 0 2 2 220.32 221.71 637.61 o 3 1 1 260.19 265.55 764.23 o 2 2 2 56.00 56.39 148.54 o 0 0 4 69.39 70.07 185.79 o 3 3 1 182.83 185.19 516.34 o 0 4 2 128.09 130.89 357.43 o 4 2 2 196.89 197.46 547.51 o 3 3 3 45.84 45.65 125.60 o 5 1 1 137.53 136.96 376.81 o 0 4 4 74.11 73.96 187.99 o 5 3 1 214.27 216.81 593.12 o 4 4 2 80.65 81.70 211.21 o 0 0 6 20.16 20.43 52.80 o 0 6 2 115.53 117.02 304.10 o 5 3 3 85.38 85.19 213.36 o 6 2 2 65.38 66.75 174.12 o 4 4 4 30.75 30.19 67.07 o 5 5 1 69.25 70.34 181.80 o 7 1 1 69.25 70.34 181.80 o 0 6 4 53.67 53.59 125.20 o 6 4 2 150.07 150.84 388.54 o 5 5 3 57.03 57.44 149.04 o 7 3 1 114.06 114.89 298.08 o 0 0 8 15.50 15.44 33.41 o 7 3 3 47.60 47.63 107.12 o 6 4 4 37.52 37.49 88.49 o 0 8 2 37.52 37.49 88.49 o 0 6 6 25.94 26.12 61.66 o 8 2 2 51.87 52.24 123.33 o 5 5 5 13.40 13.41 32.17 o 7 5 1 80.38 80.49 193.04 o 6 6 2 31.90 31.82 68.77 o 0 8 4 43.90 44.85 98.83 o 7 5 3 68.59 69.25 166.32 o 9 1 1 34.30 34.63 83.16 o 8 4 2 54.80 55.30 123.86 o 6 6 4 37.52 38.02 82.43 o 9 3 1 59.07 59.24 133.21 o 8 4 4 32.33 31.87 68.50 o 7 5 5 25.64 25.54 58.84 o 9 3 3 25.64 25.54 58.84 o 7 7 1 25.64 25.54 58.84 o 0 8 6 20.75 20.54 44.19 o 0 0 10 5.19 5.13 11.05 o 8 6 2 56.12 57.22 132.12 o 0 10 2 28.06 28.61 66.06 o 7 7 3 22.41 22.96 51.55 o 9 5 1 44.83 45.91 103.09 o 6 6 6 6.09 6.17 13.33 o 10 2 2 18.26 18.52 39.98 o 9 5 3 39.42 40.23 86.59 o 8 6 4 32.33 32.31 70.21 o 0 10 4 16.17 16.16 35.10 o 10 4 2 43.03 44.28 95.62 o 7 7 5 17.43 17.66 37.89 o 11 1 1 17.43 17.66 37.89 o _database_code_depnum_ccdc_archive 'CCDC 947681'