Effects of Substituting S with Cl on the Structural and Electrochemical Characteristics of Na3SbS4 Solid Electrolytes
Gamo, Hirotada; Phuc, Nguyen Huu Huy; Muto, Hiroyuki; Matsuda, Atsunori; ACS Applied Energy Materials 4 (2021) 6125–6134; doi:10.1021/acsaem.1c00927

data_4518778
_publ_section_title
;
 Effects of Substituting S with Cl on the Structural and Electrochemical
 Characteristics of Na3SbS4 Solid Electrolytes
;
_journal_issue                   6
_journal_name_full               'ACS Applied Energy Materials'
_journal_page_first              6125
_journal_page_last               6134
_journal_paper_doi               10.1021/acsaem.1c00927
_journal_volume                  4
_journal_year                    2021
_chemical_formula_sum            'M4 Na2.97 Sb'
_chemical_formula_weight         318.401
_chemical_name_common            'Na2.97SbS3.97Cl0.03 tetragonal'
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1681(2)
_cell_length_b                   7.1681(2)
_cell_length_c                   7.2748(3)
_cell_volume                     373.79(2)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_source                   'Sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_crystal_density_diffrn    2.8290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             295.40
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0200
_pd_meas_2theta_range_max        120.0000
_pd_meas_2theta_range_min        10.0000
_pd_meas_number_of_points        5501
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0200
_pd_proc_2theta_range_max        120.0000
_pd_proc_2theta_range_min        10.0000
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.05787
_pd_proc_ls_prof_wR_expected     0.04603
_pd_proc_ls_prof_wR_factor       0.07484
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.6259
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.02050
_refine_ls_R_Fsqd_factor         0.01887
_refine_ls_R_I_factor            0.03816
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ae1c00927_si_003.cif
_cod_data_source_block           single_phase
_cod_depositor_comments
'Adding full bibliography for 4518778--4518779.cif.'
_cod_original_formula_sum        'M4 Sb Na2.97'
_cod_database_code               4518778