Li0.6[Li0.2Sn0.8S2] ‒ a layered lithium superionic conductor
Holzmann, T.; Schoop, L. M.; Ali, M. N.; Moudrakovski, I.; Gregori, G.; Maier, J.; Cava, R. J.; Lotsch, B. V.; Energy Environ. Sci. 9 (2016) 2578–; doi:10.1039/C6EE00633G

data_1543238
_publ_section_title
;
 Li0.6[Li0.2Sn0.8S2] -- a layered lithium superionic conductor
;
_journal_issue                   8
_journal_name_full               'Energy Environ. Sci.'
_journal_page_first              2578
_journal_paper_doi               10.1039/C6EE00633G
_journal_volume                  9
_journal_year                    2016
_chemical_formula_sum            'Li5.05 S12 Sn4.74'
_chemical_formula_weight         982.52
_chemical_name_systematic
;
 Lithium Tin Sulfide
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-01-06T22:18:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.056(4)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   19.217(7)
_cell_length_b                   3.6996(14)
_cell_length_c                   6.529(2)
_cell_measurement_temperature    100(2)
_cell_volume                     438.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2384
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    8.03
_exptl_crystal_colour            'Red Orange'
_exptl_crystal_density_diffrn    3.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Hexagonal Plate'
_exptl_crystal_F_000             444
_refine_diff_density_max         1.244
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.041
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0664
_reflns_number_gt                434
_reflns_number_total             592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ee00633g2.cif
_cod_data_source_block           ls355_4th_100k_c2om_1bar
_cod_depositor_comments          'Adding full bibliography for 1543238.cif.'
_cod_original_cell_volume        438.8(3)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               1543238