Noncentrosymmetric selenide Ba4Ga4GeSe12: Synthesis, structure, and optical properties
Yin, Wenlong; Iyer, Abishek K.; Li, Chao; Lin, Xinsong; Yao, Jiyong; Mar, Arthur; Journal of Solid State Chemistry 241 (2016) 131–136; doi:10.1016/j.jssc.2016.06.004

data_1561409
_publ_section_title
;
 Noncentrosymmetric selenide Ba4Ga4GeSe12: Synthesis, structure, and
 optical properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              131
_journal_page_last               136
_journal_paper_doi               10.1016/j.jssc.2016.06.004
_journal_volume                  241
_journal_year                    2016
_chemical_formula_structural     'Ba4 Ga4 Ge Se12'
_chemical_formula_sum            'Ba4 Ga4 Ge Se12'
_chemical_formula_weight         1848.35
_chemical_name_common
'barium gallium germanium selenide (4/4/1/12)'
_chemical_name_systematic
'barium gallium germanium selenide (4/4/1/12)'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5468(4)
_cell_length_b                   13.5468(4)
_cell_length_c                   6.4915(2)
_cell_measurement_reflns_used    7833
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      3.01
_cell_volume                     1191.29(6)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.250
_diffrn_reflns_theta_min         2.126
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    30.505
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL (Sheldrick, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.153
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.190
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0223P)^2^+1.0548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2102
_reflns_number_total             2273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-62016-241-131.cif
_cod_data_source_block           p-421c
_cod_original_cell_volume        1191.29(8)
_cod_database_code               1561409
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.254
_shelxl_version_number           2013-4
_shelx_res_checksum              58869
_shelx_hkl_checksum              46612