Uncovering a Vital Band Gap Mechanism of Pnictides.
Chen, Jindong; Wu, Qingchen; Tian, Haotian; Jiang, Xiaotian; Xu, Feng; Zhao, Xin; Lin, Zheshuai; Luo, Min; Ye, Ning; Advanced science (Weinheim, Baden-Wurttemberg, Germany) 9 (2022) e2105787–; doi:10.1002/advs.202105787

data_1568223
_publ_section_title
;
 Uncovering a Vital Band Gap Mechanism of Pnictides.
;
_journal_issue                   14
_journal_name_full
'Advanced science (Weinheim, Baden-Wurttemberg, Germany)'
_journal_page_first              e2105787
_journal_paper_doi               10.1002/advs.202105787
_journal_volume                  9
_journal_year                    2022
_chemical_formula_moiety         '0.25(Mg4 P8 Si4)'
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_audit_contact_author_name
;
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            'clear light yellow'
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 Refined as an inversion twin.
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.1838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                172
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            advs3672-sup-0002-suppmat.cif
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_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
;
_shelx_res_checksum              41279
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_olex2_submission_special_instructions 'No special instructions were received'