Lesson Learned from NMR: Characterization and Ionic Conductivity of LGPS-like Li7SiPS8
Harm, Sascha; Hatz, Anna-Katharina; Moudrakovski, Igor; Eger, Roland; Kuhn, Alexander; Hoch, Constantin; Lotsch, Bettina V.; Chemistry of Materials 31 (2019) 1280–; doi:10.1021/acs.chemmater.8b04051

data_4002959
_publ_section_title
;
 Lesson Learned from NMR: Characterization and Ionic Conductivity of
 LGPS-like Li7SiPS8
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1280
_journal_paper_doi               10.1021/acs.chemmater.8b04051
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Li7 P S8 Si'
_chemical_formula_weight         364.12
_chemical_name_common            'Lithium thio-phosphate thio-silicate'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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            2
_cell_length_a                   13.348(3)
_cell_length_b                   7.9703(16)
_cell_length_c                   6.1343(12)
_cell_measurement_reflns_used    945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.64
_cell_measurement_theta_min      3.66
_cell_volume                     652.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  STOE-IPDS-II
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7121
_diffrn_reflns_theta_full        31.64
_diffrn_reflns_theta_max         31.64
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.853
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       potatoe
_exptl_crystal_F_000             356
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0049(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1165
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0524
_reflns_number_gt                945
_reflns_number_total             1165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b04051_si_001.cif
_cod_data_source_block           li11_1_k5_abs
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4002959