Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric Ba6Sn7S20
Zhong-Zhen Luo; Chen-Sheng Lin; Wen-Dan Cheng; Hao Zhang; Wei-Long Zhang; Zhang-Zhen He; Inorganic Chemistry 52 (2013) 273–279; doi:10.1021/ic301804n

data_4331670
_publ_section_title
;
 Syntheses, Characterization, and Optical Properties of Ternary Ba-Sn-S
 System Compounds: Acentric Ba7Sn5S15, Centric BaSn2S5, and Centric
 Ba6Sn7S20
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              273
_journal_page_last               279
_journal_paper_doi               10.1021/ic301804n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba7 S15 Sn5'
_chemical_formula_weight         2035.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           185
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2'
_symmetry_space_group_name_H-M   'P 63 c m'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   25.1234(4)
_cell_length_b                   25.1234(4)
_cell_length_c                   8.4120(2)
_cell_measurement_reflns_used    12160
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4932
_cell_measurement_theta_min      2.4767
_cell_volume                     4598.19(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  Saturn70
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33439
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         2004
_exptl_absorpt_coefficient_mu    13.842
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    4.411
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5292
_exptl_crystal_size_max          0.1800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         1.899
_refine_diff_density_min         -4.063
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3489
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+75.0434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3436
_reflns_number_total             3660
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301804n_si_002_1.cif
_cod_data_source_block           compd1
_cod_original_cell_volume        4598.2(2)
_cod_database_code               4331670