New Lithium Chalcogenidotetrelates, LiChT: Synthesis and Characterization of the Li±Conducting Tetralithiumortho-Sulfidostannate Li4SnS4
Kaib, Thomas; Haddadpour, Sima; Kapitein, Manuel; Bron, Philipp; Schröder, Cornelia; Eckert, Hellmut; Roling, Bernhard; Dehnen, Stefanie; Chemistry of Materials 24 (2012) 2211–; doi:10.1021/cm3011315

data_4001666
_publ_section_title
;
 New Lithium Chalcogenidotetrelates, LiChT: Synthesis and Characterization
 of the Li+-Conducting Tetralithiumortho-Sulfidostannate Li4SnS4
;
_journal_issue                   11
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2211
_journal_paper_doi               10.1021/cm3011315
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'H26 Li4 O13 S4 Sn'
_chemical_formula_weight         508.90
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           198
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7429(4)
_cell_length_b                   12.7429(4)
_cell_length_c                   12.7429(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2069.21(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1485
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14495
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 XPREP by Bruker 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal bipyramid'
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     96
_refine_ls_number_reflns         1353
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                1312
_reflns_number_total             1353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm3011315_si_002.cif
_cod_data_source_block           compound2
_cod_original_sg_symbol_H-M      'P 2(1) 3'
_cod_database_code               4001666