Promising solid electrolyte material for an IT-SOFC: crystal structure of the cerium gadolinium holmium oxide Ce<sub>0.8</sub>Gd<sub>0.1</sub>Ho<sub>0.1</sub>O<sub>1.9</sub> between 295 and 1023 K.
Rahayu, Sri; Forrester, Jennifer S.; Kale, Girish M.; Ghadiri, Mojtaba; Acta crystallographica. Section C, Structural chemistry 74 (2018) 236–239; doi:10.1107/S2053229617017946

data_2311980
_publ_section_title
;
 Promising solid electrolyte material for an IT-SOFC: crystal structure of
 the cerium gadolinium holmium oxide
 Ce<sub>0.8</sub>Gd<sub>0.1</sub>Ho<sub>0.1</sub>O<sub>1.9</sub> between
 295 and 1023&#x2005;K.
;
_journal_coeditor_code           SK3674
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              236
_journal_page_last               239
_journal_paper_doi               10.1107/S2053229617017946
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Ce0.8 Gd0.1 Ho0.1 O1.9'
_chemical_formula_moiety         'Ce0.8 Ga0.1 Ho0.1 O1.9'
_chemical_formula_sum            'Ce0.8 Gd0.1 Ho0.1 O1.9'
_chemical_formula_weight         174.7129
_chemical_name_common            'Ce0.8 Ga0.1 Ho0.1 O1.9'
_chemical_name_systematic
;
Cerium gadolinium holmium oxide
;
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.4214(7)
_cell_length_b                   5.4214(7)
_cell_length_c                   5.4214(7)
_cell_measurement_temperature    298
_cell_volume                     159.34(4)
_computing_publication_material
;
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
GSAS (Larson & Von Dreele, 2004)
;
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'Pert XRD'
_diffrn_radiation_monochromator  Cu
_exptl_absorpt_coefficient_mu    208.64
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2017-04-11T13:03|HO500_25||Overall
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'pale yellow'
_pd_char_particle_morphology     powder
_pd_meas_2theta_range_inc        0.033
_pd_meas_2theta_range_max        99.9747
_pd_meas_2theta_range_min        10.0497
_pd_meas_scan_method             step
_pd_phase_name                   Fluorite
_pd_prep_cool_rate               1
_pd_prep_pressure                0
_pd_prep_temperature             973
_pd_proc_2theta_range_inc        0.033
_pd_proc_2theta_range_max        99.80325
_pd_proc_2theta_range_min        9.87825
_pd_proc_info_datetime           2017-09-07T10:41:00
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 20 terms.
 Shifted Chebyshev function of 1st kind
      1:    395.922     2:    128.091     3:   -7.03946     4:    6.67325
      5:   -3.29283     6:   0.252425     7:   -3.28895     8:    3.40089
      9:    3.97722    10:   -3.25194    11:   -7.20781    12:   -4.57777
     13:    5.00053    14:    1.86540    15:   -8.02642    16:   -5.79388
     17:   0.967461    18:   -2.36138    19:    4.35414    20:  -0.667179
;
_pd_proc_ls_peak_cutoff          0.00010
_pd_proc_ls_profile_function
;
CW Profile function number 4 with  14 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl.
Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens,  (1999). J. Appl.
Cryst.,32,281-289.
Peak tails are ignored  where the intensity is below 0.0001 times the peak
 Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0410
_pd_proc_ls_prof_wR_expected     0.0436
_pd_proc_ls_prof_wR_factor       0.0515
_pd_spec_mounting                'flat plate holder'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   irregular
_refine_ls_goodness_of_fit_all   1.19
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.16
_reflns_number_total             22
_cod_data_source_file            sk3674sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        159.34(6)
_cod_original_sg_symbol_H-M      'F m - 3 m'
_cod_original_formula_sum        'Ce0.80 Ho0.1 Gd0.1 O1.9'
_cod_database_code               2311980