Synthesis, crystal structure, and thermoelectric properties of two new barium antimony selenides: Ba2Sb2Se5 and Ba6Sb7Se16.11
Jian Wang; Kathleen Lee; Kirill Kovnir; Journal of Materials Chemistry C 3 (2015) 9811–9818; doi:10.1039/C5TC01721A

data_7234467
_publ_section_title
;
 Synthesis, crystal structure, and thermoelectric properties of two new
 barium antimony selenides: Ba2Sb2Se5 and Ba6Sb7Se16.11
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9811
_journal_page_last               9818
_journal_paper_doi               10.1039/C5TC01721A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Ba6 Sb7 Se16.11'
_chemical_formula_weight         2948.73
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4691(15)
_cell_length_b                   62.421(7)
_cell_length_c                   4.6305(5)
_cell_measurement_temperature    90(2)
_cell_volume                     3604.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0888
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       72
_diffrn_reflns_limit_k_min       -72
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            34958
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    27.863
_exptl_absorpt_correction_T_max  0.6057
_exptl_absorpt_correction_T_min  0.1671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS	v2.03	(Bruker	2003)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4964
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.903
_refine_diff_density_min         -1.386
_refine_diff_density_rms         0.279
_refine_ls_extinction_coef       0.000030(3)
_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   1.069
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0000P)^2^+98.0820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2690
_reflns_number_total             3330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9811.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               7234467