Modifying the Properties of Fast Lithium-Ion Conductors—The Lithium Phosphidotetrelates Li14SiP6, Li14GeP6, and Li14SnP6
Strangmüller, Stefan; Eickhoff, Henrik; Raudaschl-Sieber, Gabriele; Kirchhain, Holger; Sedlmeier, Christian; van Wüllen, Leo; Gasteiger, Hubert A.; Fässler, Thomas F.; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.0c02052

data_4003656
_publ_section_title
;
 Modifying the Properties of Fast Lithium-Ion Conductors---The Lithium
 Phosphidotetrelates Li14SiP6, Li14GeP6, and Li14SnP6
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c02052
_journal_year                    2020
_chemical_compound_source        synthetic
_chemical_formula_moiety         'P4 Sn0.67, 9.33(Li)'
_chemical_formula_sum            'Li2.33 P Sn0.17'
_chemical_formula_weight         66.955
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   6.01751(3)
_cell_length_b                   6.01751(3)
_cell_length_c                   6.01751(3)
_cell_measurement_temperature    293
_cell_volume                     217.8966(19)
_computing_data_collection       'STOE WinXPOW 3.0.2.1'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  FULLPROF
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293
_diffrn_detector
'linear position sensitive silicon strip detector'
_diffrn_detector_type            'Dectris Mythen 1K'
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_monochromator  Ge(111)
_diffrn_radiation_probe          X-rays
_diffrn_radiation_type           CuK\a~1~
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    21.993
_exptl_absorpt_process_details
;   FullProf Absorption/surface roughness correction. 
 No correction is applied. 
;
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_F_000             121.3
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  brown
_pd_instr_geometry               Debye-Scherrer
_pd_instr_location
; STADI P diffractometer, Department of Chemistry, Technische Universit\"at
 M\"unchen, Garching, Germany
;
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        89.88499
_pd_meas_2theta_range_min        2.00000
_pd_meas_number_of_points        5860
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        89.7687
_pd_proc_2theta_range_min        1.8837
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        1.8931
_pd_proc_ls_prof_wR_expected     2.5844
_pd_proc_ls_prof_wR_factor       2.4738
_pd_proc_number_of_points        5659
_pd_proc_wavelength              1.540560
_pd_spec_mounting
' sealed glass capillary (0.3 mm diameter, 0.1 mm wall thickness) '
_pd_spec_mount_mode              transmission
_pd_spec_orientation             vertical
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              0.3
_refine_ls_number_parameters     88
_refine_ls_number_reflns         12
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            1.0675
_cod_data_source_file            cm0c02052_si_003.cif
_cod_data_source_block           Li14SnP6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        217.8961(19)
_cod_database_code               4003656
_pd_proc_ls_prof_cr_factor       24.8392
_pd_proc_ls_prof_cwr_factor      10.3689
_pd_proc_ls_prof_cwr_expected    10.8325
_pd_proc_ls_prof_chi2            0.9162
_pd_proc_ls_prof_echi2           1.4698