A highly fluorinated lithium iron phosphate with interpenetrating lattices: electrochemistry and ionic conductivity
Yaghoobnejad Asl, Hooman; Ghosh, Kartik; Choudhury, Amitava; Dalton Transactions 46 (2017) 12588–12596; doi:10.1039/C7DT02202F

data_1546865
_publ_section_title
;
 A highly fluorinated lithium iron phosphate with interpenetrating
 lattices: electrochemistry and ionic conductivity
;
_journal_issue                   37
_journal_name_full               'Dalton Transactions'
_journal_page_first              12588
_journal_page_last               12596
_journal_paper_doi               10.1039/C7DT02202F
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'F8 Fe2 Li5 O4 P'
_chemical_formula_weight         393.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_Hall           '-P 2a 2ac'
_space_group_name_H-M_alt        'P c c a'
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.835(11)
_cell_length_b                   9.183(5)
_cell_length_c                   9.479(5)
_cell_measurement_reflns_used    1009
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      3.27
_cell_volume                     1639.5(16)
_computing_cell_refinement       'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART V5.631 (Bruker, 2002)'
_computing_data_reduction        'Bruker SAINT V7.60A (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart-Apex CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0405
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18813
_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         28.299
_diffrn_reflns_theta_min         2.163
_exptl_absorpt_coefficient_mu    3.876
_exptl_absorpt_correction_T_max  0.8926
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.187
_exptl_crystal_description       diamond
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.5807P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1856
_reflns_number_total             2048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02202f2.cif
_cod_data_source_block           sad1
_cod_original_cell_volume        1639.7(16)
_cod_database_code               1546865
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              79305