Structural Features of Sm- and Gd-Doped Ceria Studied by Synchrotron X-ray Diffraction and μ-Raman Spectroscopy.
Artini, Cristina; Pani, Marcella; Carnasciali, Maria Maddalena; Buscaglia, Maria Teresa; Plaisier, Jasper Rikkert; Costa, Giorgio Andrea; Inorganic chemistry 54 (2015) 4126–4137; doi:10.1021/acs.inorgchem.5b00395

data_4343155
_publ_section_title
;
 Structural Features of Sm- and Gd-Doped Ceria Studied by Synchrotron
 X-ray Diffraction and \m-Raman Spectroscopy.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4126
_journal_page_last               4137
_journal_paper_doi               10.1021/acs.inorgchem.5b00395
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Ce0.4 O1.7 Sm0.6'
_chemical_formula_weight         173.4580
_chemical_name_common            'Cerium samarium mixed oxide'
_space_group_IT_number           206
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            32
_cell_length_a                   10.9195(2)
_cell_length_b                   10.9195(2)
_cell_length_c                   10.9195(2)
_cell_measurement_temperature    298
_cell_volume                     1301.99(4)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'fast scintillator detector'
_diffrn_measurement_device_type  'Huber 4-axes X-ray diffractometer'
_diffrn_measurement_method       '2\q in the range 5-60 deg'
_diffrn_radiation_wavelength     0.74923
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    43.11
_exptl_absorpt_correction_type   none
_pd_char_colour                  white
_pd_instr_location
; powder diffraction beamline (MCX) of the Elettra synchrotron radiation
 facility located in Trieste, Italy
;
_pd_meas_2theta_range_inc        0.010000
_pd_meas_2theta_range_max        60.00000
_pd_meas_2theta_range_min        9.00000
_pd_meas_number_of_points        5101
_pd_meas_scan_method             step
_pd_prep_pressure                101
_pd_prep_temperature             1173
_pd_proc_2theta_range_inc        0.010003
_pd_proc_2theta_range_max        60.0000
_pd_proc_2theta_range_min        9.0600
_pd_proc_ls_background_function
;
linear interpolation between a set of background points with refinable heights
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        9.6165
_pd_proc_ls_prof_wR_expected     10.1373
_pd_proc_ls_prof_wR_factor       12.9836
_pd_proc_wavelength              0.749230
_pd_spec_mounting
' quartz capillary tube with inner diameter of 0.5 mm '
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              20
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   1.28
_refine_ls_number_parameters     85
_refine_ls_number_reflns         294
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            5.2755
_refine_ls_shift/su_max          0.1
_cod_data_source_file            ic5b00395_si_002.cif
_cod_data_source_block           Sm60_1173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        1302.00(4)
_cod_original_formula_sum        'Ce0.4  O1.7 Sm0.6'
_cod_database_code               4343155
_pd_proc_ls_prof_cr_factor       26.5739
_pd_proc_ls_prof_cwr_factor      24.6293
_pd_proc_ls_prof_cwr_expected    19.2301
_pd_proc_ls_prof_chi2            1.6404
_pd_proc_ls_prof_echi2           1.6394