Benign mid-gap halide vacancy states in 2D-bismuth-based halide perovskite microcrystals for enhanced broadband photodetectors.
Singh, Kuntal; Hossain, Mozakkar; Nayak, Pabitra Kumar; Karmakar, Sougata; Tripathi, Akash; Sarkar, Prakash; Rudra, Pratyasha; Ali, A. V. Muhammed; Grandhi, G. Krishnamurthy; Vivo, Paola; Mondal, Swastik; Adarsh, K. V.; Ghosh, Dibyajyoti; Rao, K. D. M.; Materials horizons 12 (2025) 3865–3877; doi:10.1039/d4mh01532k

data_1574020
_publ_section_title
;
 Benign mid-gap halide vacancy states in 2D-bismuth-based halide
 perovskite microcrystals for enhanced broadband photodetectors.
;
_journal_issue                   11
_journal_name_full               'Materials horizons'
_journal_page_first              3865
_journal_page_last               3877
_journal_paper_doi               10.1039/d4mh01532k
_journal_volume                  12
_journal_year                    2025
_chemical_formula_moiety         'Bi2 Br3 Cs3 I5.22'
_chemical_formula_sum            'Bi2 Br3 Cs3 I5.22'
_chemical_formula_weight         1718.84
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_creation_date             2024-01-15
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;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_diffrn_ambient_temperature      180.15
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_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
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_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.995
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5578
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_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.320
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    31.266
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Dark Yellow'
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_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             713
_exptl_crystal_size_max          0.18
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
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_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^)+(0.0191P)^2^+0.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                430
_reflns_number_total             446
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4mh01532k4.cif
_cod_data_source_block           kdmr-trigonal-backup
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1574020.cif.
;
_cod_original_cell_volume        591.3(2)
_cod_database_code               1574020
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'