Phase Width, and Physical Properties of the Barium Tetrel Selenides Ba6Si2-xGexSe12 (x = 0, 0.5, 1, and 1.5) with Ultralow Thermal Conductivity
Menezes, Luke T.; Assoud, Abdeljalil; Kleinke, Holger; Dalton Transactions  (2023) –; doi:10.1039/D3DT02516K

data_7714118
_publ_section_title
;
 Phase Width, and Physical Properties of the Barium Tetrel Selenides
 Ba6Si2-xGexSe12 (x = 0, 0.5, 1, and 1.5) with Ultralow Thermal
 Conductivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02516K
_journal_year                    2023
_chemical_formula_sum            'Ba6 Se12 Si2'
_chemical_formula_weight         1827.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-08-03 deposited with the CCDC.	2023-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                109.281(3)
_cell_angle_beta                 104.699(3)
_cell_angle_gamma                100.447(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1830(12)
_cell_length_b                   12.2668(16)
_cell_length_c                   12.3522(17)
_cell_measurement_reflns_used    7079
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      29.996
_cell_measurement_theta_min      1.838
_cell_volume                     1215.7(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_number            7079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         1.838
_exptl_absorpt_coefficient_mu    27.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0551 before and 0.0296 after correction.
The Ratio of minimum to maximum transmission is 0.7684.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    4.993
_exptl_crystal_description       Block
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   0.7460
_exptl_transmission_factor_min   0.5166
_refine_diff_density_max         3.739
_refine_diff_density_min         -2.740
_refine_diff_density_rms         0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         7079
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0574
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+196.1533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6006
_reflns_number_total             7079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02516k2.cif
_cod_data_source_block           Ba6Si2Se12
_cod_database_code               7714118
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              26177