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_4128798
_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_compound_source        synthetic
_chemical_formula_moiety         'P4 Si0.67, 9.33(Li)'
_chemical_formula_sum            'Li2.33 P Si0.17'
_chemical_formula_weight         51.85
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             06-Jul-2018
_audit_creation_method           FULLPROF
_audit_update_record             11-May-2019
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   5.93927
_cell_length_b                   5.93927
_cell_length_c                   5.93927
_cell_measurement_temperature    300
_cell_volume                     209.507
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      300
_diffrn_detector                 '^3^He counter'
_diffrn_detector_type
; curved position-sensitive detector-array of 80 counter tubes, height:
 300 mm, resolution: 3 mm 
;
_diffrn_measurement_device       'one-circle powder diffractometer'
_diffrn_measurement_device_type  'SPODI High resolution powder diffractometer'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  Ge(551)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Constant Wavelength Neutron Diffraction'
_diffrn_radiation_wavelength     1.54817
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'FRM II beamline 8a'
_exptl_absorpt_process_details
;   FullProf Absorption/surface roughness correction. 
 No correction is applied. 
;
_exptl_crystal_density_diffrn    1.644
_pd_block_id                     Li14SiP6_300K_5h_300mm_varH
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  red
_pd_instr_geometry               Debye-Scherrer
_pd_instr_location
; SPODI diffractometer, Heinz Maier-Leibnitz-Zentrum, FRM II, Technische
 Universit\"at M\"unchen, Garching, Germany
;
_pd_meas_2theta_range_inc        0.050019
_pd_meas_2theta_range_max        151.89999
_pd_meas_2theta_range_min        0.95000
_pd_meas_number_of_points        3020
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.050019
_pd_proc_2theta_range_max        151.8206
_pd_proc_2theta_range_min        0.8706
_pd_proc_info_data_reduction
; efficiency/intensity correction and 2\q scattering-angle correction for each
detector-collimator pair, geometrical data correction with Lorentz factor,
variable integration height to obtain 1D data:
H~L~=(R^2^*sin(4\q))/(H~S~*cos^2^(2\q))*\D2\q+H~S~/2
with H~L~: limiting height, H~S~: sample height, R: detector radius
(M. Hoelzel, A. Senyshyn, N. Juenke, H. Boysen, W. Schmahl, H. Fuess,
Nucl. Instrum. Methods Phys. Res., Sect. A 2012, 667, 32-37)
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        4.6175
_pd_proc_ls_prof_wR_expected     2.3725
_pd_proc_ls_prof_wR_factor       6.1586
_pd_proc_number_of_points        2858
_pd_proc_wavelength              1.548175
_pd_spec_mounting
; sealed Nb tube container (10 mm diameter, 0.5 mm wall thickness, sample
 volume ca. 2 cm^3^) 
;
_pd_spec_mount_mode              transmission
_pd_spec_orientation             vertical
_pd_spec_shape                   cylinder
_pd_spec_size_axial              30
_pd_spec_size_equat              10
_refine_ls_goodness_of_fit_all   2.5959
_refine_ls_number_parameters     0
_refine_ls_number_reflns         23
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            9.1189
_cod_data_source_file            ja9b05301_si_004.cif
_cod_data_source_block           Li14SiP6
_cod_database_code               4128798
_pd_proc_ls_prof_cr_factor       10.3203
_pd_proc_ls_prof_cwr_factor      9.4102
_pd_proc_ls_prof_cwr_expected    3.6251
_pd_proc_ls_prof_chi2            6.7386
_pd_proc_ls_prof_echi2           7.2383