Structure, Bonding, and Phase Relations in Bi2Sn2O7 and Bi2Ti2O7 Pyrochlores: New Insights from High Pressure and High Temperature Studies
Ashkan Salamat; Andrew L. Hector; Paul F. McMillan; Clemens Ritter; Inorganic Chemistry 50 (2011) 11905–11913; doi:10.1021/ic200841v

data_4326953
_publ_contact_author_address
' School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK'
_publ_contact_author_email       A.L.Hector@soton.ac.uk
_publ_contact_author_name        'A. L. Hector'
_publ_section_title
;
 Structure, Bonding, and Phase Relations in Bi2Sn2O7 and Bi2Ti2O7
 Pyrochlores: New Insights from High Pressure and High Temperature Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11905
_journal_page_last               11913
_journal_paper_doi               10.1021/ic200841v
_journal_volume                  50
_journal_year                    2011
_chemical_formula_structural     Bi8Sn8O28
_chemical_formula_sum            'Bi2 O7 Sn2'
_chemical_formula_weight         767.33
_chemical_name_systematic        'Dibusmuth ditin heptaoxide - beta'
_space_group_IT_number           144
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31'
_symmetry_space_group_name_H-M   'P 31'
_audit_author_name               'A. L. Hector'
_audit_creation_date             2011-01-04T15:39
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-01-04T15:39  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            12
_cell_length_a                   7.58033(8)
_cell_length_b                   7.58033
_cell_length_c                   37.1321(7)
_cell_measurement_temperature    623
_cell_volume                     1847.81(4)
_computing_structure_refinement  GSAS
_diffrn_detector                 D2B
_diffrn_detector_type            '3He detectors'
_diffrn_measurement_device_type  Diffractometer
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     1.59432
_diffrn_source_type              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.
;
_pd_block_id                     2011-01-04T15:39|OEQOPR|a|D2B
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  'Pale yellow'
_pd_instr_location               'Institut Laue-Langevin'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        158.7
_pd_meas_2theta_range_min        0.1
_pd_meas_scan_method             cont
_pd_phase_name                   'Bi2Sn2O7 beta phase'
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        158.7619
_pd_proc_2theta_range_min        0.1619
_pd_proc_info_datetime           2011-01-04T15:39:03
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  6 terms.
 Cosine Fourier series
      1:    167.786     2:   -35.6219     3:   -2.58010     4:    3.35971    
      5:    4.35019     6:  -0.962424    
;
_pd_proc_ls_peak_cutoff          0.00050
_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 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0447
_pd_proc_ls_prof_wR_expected     0.0587
_pd_proc_ls_prof_wR_factor       0.0586
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   cylinder
_pd_spec_size_equat              8
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_restraints     160
_refine_ls_R_Fsqd_factor         0.06339
_refine_ls_shift/su_max          0.09
_refine_ls_shift/su_mean         0.03
_reflns_d_resolution_high        0.812
_reflns_d_resolution_low         6.565
_reflns_limit_h_max              9
_reflns_limit_h_min              0
_reflns_limit_k_max              4
_reflns_limit_k_min              -4
_reflns_limit_l_max              46
_reflns_limit_l_min              -46
_reflns_number_total             2414
_cod_data_source_file            ic200841v_si_002.cif
_cod_data_source_block           OEQOPR_publ
_cod_original_cell_volume        1847.803(12)
_cod_database_code               4326953
_cod_database_fobs_code          4326953
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000