Characterization of zirconium carbides using electron microscopy, optical anisotropy, Auger depth profiles, X-ray diffraction, and electron density calculated by charge flipping method
Chinthaka Silva, G.W.; Kercher, Andrew A.; Hunn, John D.; Martin, Rodger C.; Jellison, Gerald E.; Meyer, Harry M.; Journal of Solid State Chemistry 194 (2012) 91–99; doi:10.1016/j.jssc.2012.04.047

data_1562921
_publ_section_title
;
 Characterization of zirconium carbides using electron microscopy, optical
 anisotropy, Auger depth profiles, X-ray diffraction, and electron density
 calculated by charge flipping method
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              91
_journal_page_last               99
_journal_paper_doi               10.1016/j.jssc.2012.04.047
_journal_volume                  194
_journal_year                    2012
_chemical_compound_source        Syn
_chemical_formula_analytical     'C Zr'
_chemical_formula_moiety         'C Zr'
_chemical_formula_structural     'C Zr'
_chemical_formula_sum            'C Zr'
_chemical_formula_weight         103.23
_chemical_name_common            'Zirconium carbide'
_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_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.700422(26)
_cell_length_b                   4.700422
_cell_length_c                   4.700422
_cell_measurement_temperature    298
_cell_volume                     103.8510(6)
_computing_data_collection       'PANalytical X'Pert HighScore Plus'
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'Pert PRO MPD Diffractometer'
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_source                   'Sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              K\a
_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    6.603
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        149.94136
_pd_meas_2theta_range_min        25.00836
_pd_meas_number_of_points        7350
_pd_meas_scan_method             Step
_pd_phase_name                   ZrC0.84
_pd_prep_pressure                101.3
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        149.94136
_pd_proc_2theta_range_min        25.00836
_pd_proc_info_datetime           2011-11-07T09:44:31
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with 10 terms.
 Cosine Fourier series
      1:    1520.66     2:    539.689     3:    597.969     4:    208.559    
      5:    200.635     6:    78.1477     7:    63.8243     8:    11.1242    
      9:    20.4996    10:   -2.63182    
;
_pd_proc_ls_prof_R_factor        0.0400
_pd_proc_ls_prof_wR_expected     0.0242
_pd_proc_ls_prof_wR_factor       0.0594
_pd_proc_number_of_points        7350
_refine_ls_goodness_of_fit_all   2.46
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.11935
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            JSSC-2012-194-91.cif
_cod_data_source_block           ZR
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (30 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the built-in table derived from the CIF Core
dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21 (24 times).

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        103.851(2)
_cod_database_code               1562921