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_4001328
_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        ' ?'
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_symmetry_space_group_name_Hall  'P -2yc'
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_audit_creation_date             2006-11-29T13:36
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2006-11-29T13:36  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.051(5)
_cell_angle_gamma                90.0
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_cell_length_a                   15.3536(4)
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_cell_length_c                   21.82526(31)
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_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.42618
_exptl_absorpt_correction_T_min  0.06725
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 1
 Linear absorption correction
Term =     0.53000    
Correction is not refined.
;
_pd_block_id                     2006-11-29T13:36|PROFINC|Stuart_Henderson|HRPD
_pd_calc_method                  'Rietveld Refinement'
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_pd_phase_name
'from C:/Gsas/DATA/Bismuthpyrochlores/Bi2Hf2O7neutronsample2/HRPD/R'
_pd_proc_info_datetime           2006-11-29T13:36:30
_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:   5.766840E-02 2:   4.419520E-03 3:  -2.391500E-05 4:  -1.053580E-04
      5:  -1.109030E-03 6:   2.790380E-04 7:   1.706740E-03 8:  -3.775060E-05
      9:   9.815040E-0410:   5.653870E-0411:  -5.443430E-0412:   4.411540E-04
;
_pd_proc_ls_peak_cutoff          0.00100
_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        0.0416
_pd_proc_ls_prof_wR_expected     0.0397
_pd_proc_ls_prof_wR_factor       0.0465
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_pd_spec_mounting                ' ?'
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_refine_ls_matrix_type           full
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_reflns_limit_h_max              18
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              26
_reflns_limit_l_min              -26
_reflns_number_observed          8843
_cod_data_source_file            cm062864asi20061203_081312.cif
_cod_data_source_block           PROFINC_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 (952
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 (1038 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5137.68(9)
_cod_database_code               4001328
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000