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_4117484
_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            'Ba3 Bi Ir2 O9'
_chemical_formula_weight         1149.40
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_author_name               'Chris Ling'
_audit_creation_date             2011-08-31T23:34
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2011-08-31T23:34  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.2902(6)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.93816(5)
_cell_length_b                   10.24207(8)
_cell_length_c                   14.85187(17)
_cell_volume                     902.555(15)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.28773
_exptl_absorpt_correction_T_min  0.07813
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.77608    
Correction is refined.
;
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_fixed            168.33
_pd_meas_number_of_points        6794
_pd_phase_name                   Ba3BiIr2O9
_pd_proc_info_datetime           2011-08-31T23:34:16
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  7 terms.
 Shifted Chebyshev function of 1st kind
      1:    1.30181     2:   0.549239     3:  -0.102028     4:  -4.546970E-02
      5:  -6.532200E-02 6:  -1.000910E-02 7:   1.084370E-02
;
_pd_proc_ls_prof_R_factor        0.0398
_pd_proc_ls_prof_wR_expected     0.0277
_pd_proc_ls_prof_wR_factor       0.0590
_pd_proc_number_of_points        6794
_refine_ls_goodness_of_fit_all   2.03
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.14624
_refine_ls_shift/su_max          2.39
_refine_ls_shift/su_mean         0.09
_reflns_d_resolution_high        0.663
_reflns_d_resolution_low         2.609
_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             2174
_cod_data_source_file            ja211517h_si_003.cif
_cod_data_source_block           BA3BIIR2O9_80K
_cod_original_cell_volume        902.555(8)
_cod_database_code               4117484
_cod_database_fobs_code          4117484
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000