#------------------------------------------------------------------------------
#$Date: 2021-07-04 03:22:21 +0200 (Sun 04 de Jul de 2021) $
#$Revision: 266946 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/87/4518778.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4518778
loop_
_publ_author_name
'Gamo, Hirotada'
'Phuc, Nguyen Huu Huy'
'Muto, Hiroyuki'
'Matsuda, Atsunori'
_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/yi
_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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 y,-x,-z
4 -y,x,-z
5 -x+1/2,y+1/2,-z+1/2
6 x+1/2,-y+1/2,-z+1/2
7 -y+1/2,-x+1/2,z+1/2
8 y+1/2,x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
Na1@1 0 0.5 0.0558(6) 1 4 d Uiso 0.03936 Na
Na2@1 0 0 0.5 0.97 2 b Uiso 0.03598 Na
M1@1 0.2052(4) 0.1724(3) 0.1847(4) 1 8 e Uiso 0.01301 M
Sb@1 0 0 0 1 2 a Uiso 0.00809 Sb
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables for Crystallography, Vol. C'
Sb Sb5+ -0.0562 5.8946 'International Tables for Crystallography, Vol. C'
Sb Sb3+ -0.0562 5.8946 'International Tables for Crystallography, Vol. C'
S S 0.3331 0.5567 'International Tables for Crystallography, Vol. C'
Cl Cl 0.3639 0.7018 'International Tables for Crystallography, Vol. C'
Na Na+ 0.1353 0.1239 'International Tables for Crystallography, Vol. C'
loop_
_diffrn_radiation_type
_diffrn_radiation_wavelength
_diffrn_radiation_wavelength_wt
'Cu K\a~1~' 1.540593 0.666667
'Cu K\a~2~' 1.544427 0.333333
