Realization of the transition from an indirect band gap to a direct band gap through halogen regulation in the Cs-Ag-X system.
Cheng, Bingliang; Ma, Wenjuan; Hu, Cong; Lv, Yuhan; Li, Zongxiao; Zhao, Jianchao; Bo, Tao; Lin, Wenwen; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4402–4405; doi:10.1039/d6dt00040a

data_7720334
_publ_section_title
;
 Realization of the transition from an indirect band gap to a direct band
 gap through halogen regulation in the Cs-Ag-X system.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4402
_journal_page_last               4405
_journal_paper_doi               10.1039/d6dt00040a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         '0.06(Ag16 Cl16 Cs16 I16)'
_chemical_formula_sum            'Ag Cl Cs I'
_chemical_formula_weight         403.13
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_Int_Tables_number      63
_atom_sites_solution_primary     iterative
_audit_creation_date             2026-01-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-01-03 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.8341(4)
_cell_length_b                   15.6709(13)
_cell_length_c                   7.6430(5)
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.60
_cell_volume                     578.99(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            3694
_diffrn_reflns_theta_full        27.5160
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.300
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3711
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0530 after correction.
The Ratio of minimum to maximum transmission is 0.4977.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    4.6243
_exptl_crystal_description       block
_exptl_crystal_F_000             682.7035
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.1469
_refine_diff_density_min         -0.9910
_refine_diff_density_rms         0.1965
_refine_ls_d_res_high            0.7692
_refine_ls_d_res_low             7.8354
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0297
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     18
_refine_ls_number_reflns         401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0297
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0246P)^2^+3.1860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                392
_reflns_number_total             401
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6dt00040a2.cif
_cod_data_source_block           456
_cod_depositor_comments
'Adding full bibliography for 7720334--7720335.cif.'
_cod_database_code               7720334
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'