Fast Lithium-Ion Conduction in Phosphide Li9GaP4
Restle, Tassilo M. F.; Sedlmeier, Christian; Kirchhain, Holger; Klein, Wilhelm; Raudaschl-Sieber, Gabriele; van Wüllen, Leo; Fässler, Thomas F.; Chemistry of Materials 33 (2021) 2957–2966; doi:10.1021/acs.chemmater.1c00504

data_4003904
_publ_section_title
;
 Fast Lithium-Ion Conduction in Phosphide Li9GaP4
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2957
_journal_page_last               2966
_journal_paper_doi               10.1021/acs.chemmater.1c00504
_journal_volume                  33
_journal_year                    2021
_chemical_formula_moiety         'Ga P4, 8.8(Li)'
_chemical_formula_sum            'Ga Li8.8 P4'
_chemical_formula_weight         254.69
_chemical_name_systematic        'nonalithium gallium tetraphosphide'
_space_group_crystal_system      cubic
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_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            8
_cell_length_a                   11.8624(6)
_cell_length_b                   11.8624(6)
_cell_length_c                   11.8624(6)
_cell_measurement_reflns_used    40093
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      51.95
_cell_measurement_theta_min      3.43
_cell_volume                     1669.24(15)
_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-86
_diffrn_ambient_temperature      95(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         52.322
_diffrn_reflns_theta_min         3.435
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       plate
_exptl_crystal_F_000             939
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.319(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         3146
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0256
_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^)+(0.0196P)^2^+0.4497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.976
_reflns_number_gt                2034
_reflns_number_total             3146
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Li9GaP4_95K.cif
_cod_data_source_block           TR-350-2_95K
_cod_depositor_comments
'Adding full bibliography for 4003902--4003907.cif.'
_cod_original_cell_volume        1669.2(3)
_cod_original_formula_sum        'Ga Li8.80 P4'
_cod_database_code               4003904
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              16805
_shelx_hkl_checksum              89308