Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in Li4SiO4-Li3PO4 Solid Electrolytes.
Deng, Yue; Eames, Christopher; Chotard, Jean-Noël; Lalère, Fabien; Seznec, Vincent; Emge, Steffen; Pecher, Oliver; Grey, Clare P.; Masquelier, Christian; Islam, M. Saiful; Journal of the American Chemical Society 137 (2015) 9136–9145; doi:10.1021/jacs.5b04444

data_4124128
_publ_section_title
;
 Structural and Mechanistic Insights into Fast Lithium-Ion Conduction in
 Li4SiO4-Li3PO4 Solid Electrolytes.
;
_journal_issue                   28
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9136
_journal_page_last               9145
_journal_paper_doi               10.1021/jacs.5b04444
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'Li4 O4 Si'
_chemical_formula_weight         119.85
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            14
_cell_length_a                   11.5556(4)
_cell_length_b                   6.0986(2)
_cell_length_c                   16.7300(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1164.31(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture APEXII'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            49096
_diffrn_reflns_theta_full        49.17
_diffrn_reflns_theta_max         49.17
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.540
_exptl_crystal_density_diffrn    2.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.198
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         12402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                7938
_reflns_number_total             12402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04444_si_002.cif
_cod_data_source_block           Li4SiO4
_cod_depositor_comments
'Adding full bibliography for 4124125--4124128.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4124128
_publcif_datablock.id            {f64d6a86-4e12-4441-aeca-efe3daffc3db}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n