Electronic stabilization by occupational disorder in the ternary bismuthide Li~3 -~ <i>~x~</i>~-~<i>~y~</i>In<i>~x~</i>Bi (<i>x</i> ≃0.14, <i>y</i> ≃0.29)
Ovchinnikov, Alexander; Bobev, Svilen; Acta Crystallographica, Section C 76 (2020) 585–590; doi:10.1107/S2053229620006439

data_2022248
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of Delaware
Newark, DE 19716
USA
;
_publ_contact_author_email       bobev@udel.edu
_publ_contact_author_name        'Svilen Bobev'
_publ_section_title
;
 Electronic stabilization by occupational disorder in the ternary
 bismuthide Li~3 -~ <i>~x~</i>~-~<i>~y~</i>In<i>~x~</i>Bi (<i>x</i>
 \\simeq 0.14, <i>y</i> \\simeq 0.29)
;
_journal_coeditor_code           FN3334
_journal_date_accepted           2020-05-13
_journal_date_recd_electronic    2020-04-16
_journal_issue                   6
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              585
_journal_page_last               590
_journal_paper_category          FA
_journal_paper_doi               10.1107/S2053229620006439
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Bi In0.14 Li2.56'
_chemical_formula_weight         243.34
_space_group_crystal_system      cubic
_space_group_IT_number           227
_space_group_name_Hall           '-F 4vw 2vw 3'
_space_group_name_H-M_alt        'F d -3 m :2'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   13.337(4)
_cell_length_b                   13.337
_cell_length_c                   13.337
_cell_measurement_reflns_used    230
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      5.30
_cell_volume                     2372.3(7)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
SMART (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2014)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            2306
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.610
_diffrn_reflns_theta_min         2.645
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    60.179
_exptl_absorpt_correction_T_max  0.06
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.450
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3128
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_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.760
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0217P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0534
_reflns_number_gt                144
_reflns_number_total             177
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3334sup1.cif
_cod_data_source_block           global
_cod_original_cell_volume        2373(2)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               2022248
_shelx_estimated_absorpt_t_min   0.059
_shelx_estimated_absorpt_t_max   0.173
_shelx_hkl_checksum              77423
_shelx_res_checksum              36671