Solid Solution Precursors to Gadolinia-Doped Ceria Prepared via a Low-Temperature Solution Route
Go, Yong Bok; Jacobson, Allan J.; Chemistry of Materials 19 (2007) 4702–; doi:10.1021/cm071310k

data_4001399
_publ_section_title
;
 Solid Solution Precursors to Gadolinia-Doped Ceria Prepared via a
 Low-Temperature Solution Route
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4702
_journal_paper_doi               10.1021/cm071310k
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C3 H3 Ce0.9 Gd0.1 O6'
_chemical_formula_weight         276.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           160
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   geom
_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            3
_cell_length_a                   10.673(3)
_cell_length_b                   10.673(3)
_cell_length_c                   4.099(2)
_cell_measurement_temperature    273(2)
_cell_volume                     404.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SIEMENS SMART/CCD'
_diffrn_measurement_method       'narrow frame'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            828
_diffrn_reflns_theta_full        28.61
_diffrn_reflns_theta_max         28.61
_diffrn_reflns_theta_min         3.82
_exptl_absorpt_coefficient_mu    8.791
_exptl_absorpt_correction_T_max  'Tmax/Tmin ratio 0.8576'
_exptl_absorpt_correction_T_min  'Tmax/Tmin ratio 0.8576'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             383
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_extinction_coef       0.0028(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         251
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0117
_refine_ls_R_factor_gt           0.0117
_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^)+(0.0012P)^2^+3.9344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0292
_reflns_number_gt                251
_reflns_number_total             251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm071310ksi20070514_012745.cif
_cod_data_source_block           formate
_cod_original_cell_volume        404.4(2)
_cod_original_sg_symbol_H-M      'R 3m'
_cod_original_formula_sum        'C3 H3 Ce0.90 Gd0.10 O6'
_cod_database_code               4001399