BaGe<sub>8</sub>As<sub>14</sub>: a semiconducting sodalite-type compound.
Weippert, Valentin; Chau, Thanh; Witthaut, Kristian; Eisenburger, Lucien; Johrendt, Dirk; Chemical communications (Cambridge, England) 57 (2021) 1332–1335; doi:10.1039/d0cc07813a

data_7127691
_publ_section_title
;
 BaGe<sub>8</sub>As<sub>14</sub>: a semiconducting sodalite-type compound.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1332
_journal_page_last               1335
_journal_paper_doi               10.1039/d0cc07813a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'As14 Ba Ge8'
_chemical_formula_sum            'As14 Ba Ge8'
_chemical_formula_weight         1766.94
_space_group_crystal_system      cubic
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-09 deposited with the CCDC.	2020-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3145(2)
_cell_length_b                   10.3145(2)
_cell_length_c                   10.3145(2)
_cell_measurement_reflns_used    5587
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.848
_cell_measurement_theta_min      5.586
_cell_volume                     1097.35(4)
_computing_cell_refinement       'APEX3 (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'APEX3 (Bruker, 2016)'
_computing_molecular_graphics    'DIAMOND 3 (Brandenburg, 2014)'
_computing_publication_material
;
PLATON V. 91007 (Spek, 2009)
STRUCTURETIDY (Gelato, Parth\'e, 1987)
;
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'combined \f \w scan'
_diffrn_radiation_monochromator  'Goebel Mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8373
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.952
_diffrn_reflns_theta_min         2.793
_diffrn_source                   'I\m S'
_exptl_absorpt_coefficient_mu    33.493
_exptl_absorpt_correction_T_max  0.3437
_exptl_absorpt_correction_T_min  0.1886
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Additional spherical absorption correction
 applied with mu*r =  0.8000  (Bruker, 2016)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1548
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.159
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.22(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.330
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     16
_refine_ls_number_reflns         329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0132
_refine_ls_R_factor_gt           0.0123
_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^)+(0.0161P)^2^+0.0356P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0301
_refine_ls_wR_factor_ref         0.0303
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                325
_reflns_number_total             329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07813a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7127691--7127695.cif.'
_cod_original_cell_volume        1097.35(6)
_cod_database_code               7127691
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.094
_shelx_estimated_absorpt_t_max   0.265
_shelx_res_checksum              60999