A low-temperature solution route for the synthesis of single crystals of BaSe3 and its photovoltaic study
Srivastava, Komal; Ray, Akshay K.; Yadav, Sweta; Deepa, Melepurath; Prakash, Jai; New Journal of Chemistry 48 (2024) 16869–16876; doi:10.1039/D4NJ03041A

data_7063440
_publ_section_title
;
 A low-temperature solution route for the synthesis of single crystals of
 BaSe3 and its photovoltaic study
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16869
_journal_page_last               16876
_journal_paper_doi               10.1039/D4NJ03041A
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'Ba Se3'
_chemical_formula_weight         374.22
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.2871(3)
_cell_length_b                   7.2871(3)
_cell_length_c                   4.2516(3)
_cell_measurement_reflns_used    3154
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.57
_cell_measurement_theta_min      3.95
_cell_volume                     225.77(2)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(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  0.0394
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            3422
_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         30.567
_diffrn_reflns_theta_min         3.955
_diffrn_source                   'fine-focus seald tube'
_exptl_absorpt_coefficient_mu    32.759
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan (SADABS" Sheldrick, 2016/2)'
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    5.505
_exptl_crystal_description       Block
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.041
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.158
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.09(5)
_refine_ls_extinction_coef       0.0053(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     15
_refine_ls_number_reflns         381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0139
_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^)+(0.0139P)^2^+0.0669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0324
_refine_ls_wR_factor_ref         0.0329
_reflns_Friedel_coverage         0.608
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                373
_reflns_number_total             381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj03041a2.cif
_cod_data_source_block           BaSe3
_cod_depositor_comments          'Adding full bibliography for 7063440.cif.'
_cod_database_code               7063440
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              36481