Giant Magnetoelastic Effect at the Opening of a Spin-Gap in Ba3BiIr2O9
Wojciech Miiller; Maxim Avdeev; Qingdi Zhou; Brendan J. Kennedy; Neeraj Sharma; Ramzi Kutteh; Gordon J. Kearley; Siegber Schmid; Kevin S. Knight; Peter E. R. Blanchard; Chris D. Ling; Journal of the American Chemical Society 134 (2012) 3265–3270; doi:10.1021/ja211517h

data_4117482
_publ_section_title
;
 Giant Magnetoelastic Effect at the Opening of a Spin-Gap in Ba3BiIr2O9
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3265
_journal_page_last               3270
_journal_paper_doi               10.1021/ja211517h
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_audit_author_name               'Chris Ling'
_audit_creation_date             2011-09-01T01:55
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-09-01T01:55  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            2
_cell_length_a                   3.02032(11)
_cell_length_b                   3.02032
_cell_length_c                   3.02032
_cell_volume                     27.5524(10)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.31403
_exptl_absorpt_correction_T_min  0.08586
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.70078    
Correction is refined.
;
_pd_block_id
2011-09-01T01:55|BA3BIIR2O9_2K_phase2|Chris_Ling||
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            168.33
_pd_phase_name                   Vanadium
_pd_proc_info_datetime           2011-09-01T01:55:29
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    1.33205     2:   0.559527     3:  -0.112872     4:  -4.168950E-02
      5:  -7.828670E-02 6:  -1.763000E-02 7:  -1.391520E-02
;
_pd_proc_ls_prof_R_factor        0.0250
_pd_proc_ls_prof_wR_expected     0.0133
_pd_proc_ls_prof_wR_factor       0.0283
_refine_ls_goodness_of_fit_all   2.15
_refine_ls_matrix_type           full
_refine_ls_number_parameters     62
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.12226
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        0.663
_reflns_d_resolution_low         2.583
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_total             1620
_cod_data_source_file            ja211517h_si_001_2.cif
_cod_data_source_block           BA3BIIR2O9_2K_phase_2
_cod_original_cell_volume        27.5520(30)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4117482
_cod_database_fobs_code          4117482
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000