Li10SnP2S12: An Affordable Lithium Superionic Conductor
Philipp Bron; Sebastian Johansson; Klaus Zick; Jörn Schmedt auf der Günne; Stefanie Dehnen; Bernhard Roling; Journal of the American Chemical Society 135 (2013) 15694–15697; doi:10.1021/ja407393y

data_4120994
_publ_section_title
;
 Li10SnP2S12: An Affordable Lithium Superionic Conductor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15694
_journal_page_last               15697
_journal_paper_doi               10.1021/ja407393y
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Li10 P2 S12 Sn'
_chemical_formula_weight         634.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_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            2
_cell_length_a                   8.7057(4)
_cell_length_b                   8.7057(4)
_cell_length_c                   12.7389(9)
_cell_measurement_temperature    100(2)
_cell_volume                     965.47(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6980
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    2.763
_exptl_absorpt_correction_T_max  0.256
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
psi-scan of intensities by 'XPREP'
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_description       plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.507
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                419
_reflns_number_total             585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja407393y_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_database_code               4120994