Li<sub>5</sub>VF<sub>4</sub>(SO<sub>4</sub>)<sub>2</sub>: A Prototype High-Voltage Li-Ion Cathode.
Vincent, Rebecca C.; Vishnoi, Pratap; Preefer, Molleigh B.; Shen, Jimmy-Xuan; Seeler, Fabian; Persson, Kristin A.; Seshadri, Ram; ACS applied materials & interfaces 12 (2020) 48662–48668; doi:10.1021/acsami.0c14781

data_4518132
_publ_section_title
;
 Li<sub>5</sub>VF<sub>4</sub>(SO<sub>4</sub>)<sub>2</sub>: A Prototype
 High-Voltage Li-Ion Cathode.
;
_journal_issue                   43
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              48662
_journal_page_last               48668
_journal_paper_doi               10.1021/acsami.0c14781
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'F4 Li5 O8 S2 V'
_chemical_formula_weight         353.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 110.335(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.1496(9)
_cell_length_b                   13.045(2)
_cell_length_c                   7.1182(12)
_cell_measurement_reflns_used    1028
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      3.12
_cell_volume                     448.37(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4609
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.443
_diffrn_reflns_theta_min         3.123
_exptl_absorpt_coefficient_mu    1.669
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.620
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.151
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0722P)^2^+0.4194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                700
_reflns_number_total             925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c14781_si_001.cif
_cod_data_source_block           Li5VF4(SO4)2
_cod_depositor_comments          'Adding full bibliography for 4518132.cif.'
_cod_original_cell_volume        448.36(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518132
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.788
_shelx_estimated_absorpt_t_max   0.851
_shelx_res_checksum              2746
_shelx_hkl_checksum              70615