Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature by Neutron and X-ray Diffraction and Raman Spectroscopy
Henderson, Stuart J.; Shebanova, Olga; Hector, Andrew L.; McMillan, Paul F.; Weller, Mark T.; Chemistry of Materials 19 (2007) 1712–; doi:10.1021/cm062864a

data_4001329
_publ_section_title
;
 Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and
 Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature
 by Neutron and X-ray Diffraction and Raman Spectroscopy
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1712
_journal_paper_doi               10.1021/cm062864a
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Bi2 Hf2 O7'
_chemical_formula_weight         886.93
_chemical_name_systematic        ' ?'
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_audit_creation_date             2006-11-29T13:30
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-11-29T13:30  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            4
_cell_length_a                   7.689660(32)
_cell_length_b                   7.68966
_cell_length_c                   10.85169(8)
_cell_volume                     641.670(5)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.58889
_exptl_absorpt_correction_T_min  0.19670
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 1
 Linear absorption correction
Term =     0.32754    
Correction is refined.
;
_pd_block_id                     2006-11-29T13:30|600A|Stuart_Henderson|HRPD
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            168.56
_pd_meas_number_of_points        10988
_pd_phase_name                   600
_pd_proc_info_datetime           2006-11-29T13:30:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 12 terms.
 Shifted Chebyshev function of 1st kind
      1:   7.555930E-02 2:  -1.186530E-03 3:   7.141660E-04 4:  -9.157660E-04
      5:  -1.764100E-03 6:   5.144530E-04 7:   9.219920E-04 8:  -4.158810E-04
      9:   1.245510E-0410:   6.655810E-0411:  -3.057890E-0412:   1.838370E-05
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=   0.98303  h= 0.000  k= 0.000  l= 1.000
 Prefered orientation correction range: Min=   0.97465, Max=   1.05269
;
_pd_proc_ls_profile_function
;
 TOF Profile function number 2 with  15 terms
 Profile coefficients for W.I.F. David
 function; a convolution of the
 Ikeda-Carpenter and Pseudo-Voight functions
  W.I.F. David, J. Appl. Cryst., 19,63-64,(1986)
  W.I.F. David - unpublished (1986).
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0412
_pd_proc_ls_prof_wR_expected     0.0392
_pd_proc_ls_prof_wR_factor       0.0485
_pd_proc_number_of_points        10988
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.24
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.09258
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        0.828
_reflns_d_resolution_low         2.432
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_observed          192
_cod_data_source_file            cm062864asi20061203_081335.cif
_cod_data_source_block           600A_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 2.4.1 from 2010-06-29 (46
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 2.4.1 from 2010-06-29 (66 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        641.670(6)
_cod_original_formula_sum        'Bi2.00 Hf2 O7'
_cod_database_code               4001329
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000