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_4129173
_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         'I0.99 Li6.07 S5.01 Sb0.66 Si0.34'
_chemical_formula_sum            'I0.99 Li6.07 S5.01 Sb0.66 Si0.34'
_chemical_formula_weight         417.93
_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                   10.3782(3)
_cell_length_b                   10.3782(3)
_cell_length_c                   10.3782(3)
_cell_measurement_reflns_used    201
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      29.905
_cell_measurement_theta_min      3.400
_cell_volume                     1117.81(6)
_computing_cell_refinement       'SMART, 'Bruker APEX II'
_computing_data_collection       'Bruker kappa APEX II'
_computing_data_reduction        'SAINT, 'Bruker APEX II'
_computing_molecular_graphics    Diamond
_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  0.0158
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3236
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.905
_diffrn_reflns_theta_min         3.400
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.290
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6131
_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    2.483
_exptl_crystal_description       Plate
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.144
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 86 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.058(16)
_refine_ls_extinction_coef       0.00093(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.0077
_refine_ls_R_factor_gt           0.0077
_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^)+(0.0113P)^2^+0.0351P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0209
_refine_ls_wR_factor_ref         0.0209
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                201
_reflns_number_total             201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Li6.4Si0.4Sb0.6S5I.cif
_cod_data_source_block           Li6.4Si0.4Sb0.6S5I
_cod_original_cell_volume        1117.81(10)
_cod_database_code               4129173
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.546
_shelx_estimated_absorpt_t_max   0.902
_shelx_res_checksum              86595
_shelx_hkl_checksum              49141