A New Family of Argyrodite Thioantimonate Lithium Superionic Conductors.
Zhou, Laidong; Assoud, Abdeljalil; Zhang, Qiang; Wu, Xiaohan; Nazar, Linda F.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b08357

data_4129175
_publ_section_title
;
 A New Family of Argyrodite Thioantimonate Lithium Superionic Conductors.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b08357
_journal_year                    2019
_chemical_formula_moiety         'I1.03 Li6.47 S4.97 Sb0.80 Sn0.20'
_chemical_formula_sum            'I1.03 Li6.47 S4.97 Sb0.8 Sn0.2'
_chemical_formula_weight         456.38
_space_group_crystal_system      cubic
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4419(6)
_cell_length_b                   10.4419(6)
_cell_length_c                   10.4419(6)
_cell_measurement_reflns_used    202
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      29.704
_cell_measurement_theta_min      3.379
_cell_volume                     1138.51(11)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SMART, 'Bruker APEX II'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016 (Sheldrick, 2016)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER kappa APEX II'
_diffrn_measurement_method       'Omega and phi scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2020
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.704
_diffrn_reflns_theta_min         3.379
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.663
_exptl_crystal_description       Plate
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details
;
 Flack x determined using 87 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0096
_refine_ls_R_factor_gt           0.0096
_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^)+(0.0184P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0236
_refine_ls_wR_factor_ref         0.0236
_reflns_Friedel_coverage         0.757
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                202
_reflns_number_total             202
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Li6.2Sn0.2Sb0.8S5I.cif
_cod_data_source_block           Li6.2Sn0.2Sb0.8S5I
_cod_original_cell_volume        1138.5(2)
_cod_original_formula_sum        'I1.03 Li6.47 S4.97 Sb0.80 Sn0.20'
_cod_database_code               4129175
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.942
_shelx_res_checksum              15081
_shelx_hkl_checksum              76970