Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate Li<sub>14</sub>SiP<sub>6</sub>.
Strangmüller, Stefan; Eickhoff, Henrik; Müller, David; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; Baran, Volodymyr; Senyshyn, Anatoliy; Deringer, Volker L.; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F; Journal of the American Chemical Society 141 (2019) 14200–14209; doi:10.1021/jacs.9b05301

data_4128799
_publ_section_title
;
 Fast Ionic Conductivity in the Most Lithium-Rich Phosphidosilicate
 Li<sub>14</sub>SiP<sub>6</sub>.
;
_journal_issue                   36
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14200
_journal_page_last               14209
_journal_paper_doi               10.1021/jacs.9b05301
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'P4 Si0.67, 9.33(Li)'
_chemical_formula_sum            'Li2.33 P Si0.17'
_chemical_formula_weight         51.85
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9253(7)
_cell_length_b                   5.9253(7)
_cell_length_c                   5.9253(7)
_cell_measurement_reflns_used    968
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.22
_cell_measurement_theta_min      11.90
_cell_volume                     208.03(4)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         40.236
_diffrn_reflns_theta_min         5.963
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       block
_exptl_crystal_F_000             97
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         54
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+0.5916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                48
_reflns_number_total             54
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05301_si_002.cif
_cod_data_source_block           Li14SiP6
_cod_original_cell_volume        208.03(7)
_cod_database_code               4128799
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49941
_shelx_hkl_checksum              43151