Single-crystal X-ray structure analysis of the superionic conductor Li10GeP2S12.
Kuhn, Alexander; Köhler, Jürgen; Lotsch, Bettina V.; Physical chemistry chemical physics : PCCP 15 (2013) 11620–11622; doi:10.1039/c3cp51985f

data_7215191
_publ_section_title
;
 Single-crystal X-ray structure analysis of the superionic conductor
 Li10GeP2S12.
;
_journal_issue                   28
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11620
_journal_page_last               11622
_journal_paper_doi               10.1039/c3cp51985f
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'Li10 Ge P2 S12'
_chemical_formula_sum            'Ge Li10 P2 S12'
_chemical_formula_weight         588.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      137
_symmetry_space_group_name_Hall  'P 4n 2n -1n'
_symmetry_space_group_name_H-M   'P 42/n m c :1'
_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            2
_cell_length_a                   8.719(3)
_cell_length_b                   8.719(3)
_cell_length_c                   12.639(4)
_cell_measurement_reflns_used    3254
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      2.838
_cell_volume                     960.8(6)
_computing_cell_refinement       'SAINT32 (Bruker AXS)'
_computing_data_collection       'SMART32 (Bruker AXS)'
_computing_data_reduction        'SMART32 (Bruker AXS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART APEX II, Bruker AXS'
_diffrn_measurement_method       \wscan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10834
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         2.84
_exptl_absorpt_coefficient_mu    3.036
_exptl_absorpt_correction_T_max  0.6214
_exptl_absorpt_correction_T_min  0.2560
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'translucent yellowish'
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          200
_exptl_crystal_size_mid          150
_exptl_crystal_size_min          100
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         829
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0455
_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^)+(0.0672P)^2^+0.7691P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                628
_reflns_number_total             829
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp51985f_2.cif
_cod_data_source_block           rt_20li
_cod_original_cell_volume        960.7(5)
_cod_original_sg_symbol_H-M      P4_2/nmc:1
_cod_original_formula_sum        'Li10 Ge P2 S12'
_cod_database_code               7215191