Syntheses and Characterization of new Mid-Infrared Transparency Compounds: Centric Ba2BiGaS5 and Acentric Ba2BiInS5
Lei Geng; Wen-Dan Cheng; Chen-Sheng Lin; Wei-Long Zhang; Hao Zhang; Zhang-Zhen He; Inorganic Chemistry 50 (2011) 5679–5686; doi:10.1021/ic2004358

data_4325414
_publ_section_title
;
 Syntheses and Characterization of new Mid-Infrared Transparency
 Compounds: Centric Ba2BiGaS5 and Acentric Ba2BiInS5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5679
_journal_page_last               5686
_journal_paper_doi               10.1021/ic2004358
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Ba2 Bi In S5'
_chemical_formula_weight         758.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2535(17)
_cell_length_b                   18.252(7)
_cell_length_c                   12.685(5)
_cell_measurement_reflns_used    1559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4642
_cell_measurement_theta_min      3.2117
_cell_volume                     984.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Mercury70
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0898
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3780
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    28.996
_exptl_absorpt_correction_T_max  0.0977
_exptl_absorpt_correction_T_min  0.0519
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.118
_exptl_crystal_description       slab-shaped
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.332
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.042(10)
_refine_ls_extinction_coef       0.00102(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1279
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0101P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                1170
_reflns_number_total             1279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2004358_si_002_2.cif
_cod_data_source_block           b
_cod_database_code               4325414