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_4001665
_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            'Li4 S4 Sn'
_chemical_formula_weight         274.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   13.812(3)
_cell_length_b                   7.9624(16)
_cell_length_c                   6.3700(13)
_cell_measurement_temperature    193(2)
_cell_volume                     700.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3535
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    4.709
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.227
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 XPREP by Bruker 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.781
_refine_diff_density_rms         0.226
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                765
_reflns_number_total             1001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm3011315_si_002.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        700.6(2)
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4001665