Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases in Ce2O3/CeO2−ZrO2Pyrochlores
Achary, S. Nagabhusan; Sali, Sanjay K.; Kulkarni, Narendra K.; Krishna, P. Siva Ram; Shinde, Anil B.; Tyagi, Avesh K.; Chemistry of Materials 21 (2009) 5848–; doi:10.1021/cm902450q

data_4001074
_publ_section_title
;
 Intercalation/Deintercalation of Oxygen: A Sequential Evolution of Phases
 in Ce2O3/CeO2&#x2212;ZrO2Pyrochlores
;
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5848
_journal_paper_doi               10.1021/cm902450q
_journal_volume                  21
_journal_year                    2009
_chemical_compound_source        Synthetic
_chemical_formula_moiety         'Ce2 Zr2 O8'
_chemical_formula_structural     'Ce2 Zr2 O8'
_chemical_formula_sum            'Ce O4 Zr'
_chemical_formula_weight         295.34
_chemical_name_common            'Cerium zirconate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_audit_creation_date             2009-05-07T23:46
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-05-07T23:46  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   10.54431(19)
_cell_length_b                   10.54431
_cell_length_c                   10.54431
_cell_volume                     1172.34(2)
_computing_molecular_graphics    ATOMS62
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_detector_type            PSD
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.249
_diffrn_source                   Reactor
_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.
;
_exptl_crystal_density_diffrn    6.69
_pd_block_id                     2009-05-07T23:46|CEZR2O8|SNA|Dhruva
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  Yellow
_pd_instr_location
' Dhruva Reseach Reactor, Bhabha Atomic Research Centre'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        138.6
_pd_meas_2theta_range_min        6.0
_pd_meas_number_of_points        2653
_pd_meas_scan_method             Step
_pd_phase_name
'from F:/Ce2Zr2o7/Sali-2/80/ND/GSAS/P23/GS1/k-ce2zr2o8.cif'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        137.9814
_pd_proc_2theta_range_min        5.3814
_pd_proc_info_datetime           2009-05-07T23:46:27
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 16 terms.
 Shifted Chebyshev function of 1st kind
      1:    515.503     2:    18.9788     3:   -1.57026     4:    58.9761    
      5:    11.6490     6:   -3.50626     7:   -3.97304     8:   -22.1941    
      9:  -0.283734    10:    3.29044    11:   -12.2766    12:    1.70806    
     13:   -8.84353    14:   -14.7730    15:    3.03730    16:    6.64600    
;
_pd_proc_ls_peak_cutoff          0.00800
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Peak tails are ignored  where the intensity is below 0.0080 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0500
_pd_proc_ls_prof_wR_expected     0.0336
_pd_proc_ls_prof_wR_factor       0.0664
_pd_proc_number_of_points        2653
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.99
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05191
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.670
_reflns_d_resolution_low         7.456
_reflns_limit_h_max              16
_reflns_limit_h_min              1
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             781
_cod_data_source_file            cm902450q_si_003.cif
_cod_data_source_block           CEZR2O8_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (104
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (214 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1172.34(6)
_cod_database_code               4001074
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000