Determination of cation distribution in the Fe[Li 1/2 Fe 3/2 ]O 4 −LiFeTiO 4 −Li[Li 1/3 Ti 5/3 ]O 4 system: Mixed nature of solid solution and superlattice
Mukai, Kazuhiko; Kato, Yuichi; Nakano, Hideyuki; Journal of Solid State Chemistry 247 (2017) 67–76; doi:10.1016/j.jssc.2016.12.025

data_1560614
_publ_section_title
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 Determination of cation distribution in the Fe[Li 1/2 Fe 3/2 ]O 4
 &#x2212;LiFeTiO 4 &#x2212;Li[Li 1/3 Ti 5/3 ]O 4 system: Mixed nature of
 solid solution and superlattice
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              67
_journal_page_last               76
_journal_paper_doi               10.1016/j.jssc.2016.12.025
_journal_volume                  247
_journal_year                    2017
_chemical_formula_sum            'Fe0.801 Li2.403 O8 Ti2.799'
_chemical_formula_weight         323.386
_space_group_IT_number           212
_space_group_name_Hall           'P 4acd 2ab 3'
_space_group_name_H-M_alt        'P 43 3 2'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      212
_symmetry_space_group_name_Hall  'P 4acd 2ab 3'
_symmetry_space_group_name_H-M   'P 43 3 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.35013(3)
_cell_length_b                   8.35013(3)
_cell_length_c                   8.35013(3)
_cell_measurement_temperature    298
_cell_volume                     582.210(4)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'BL19B2 Debye-Scherrer Camera'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.600010
_diffrn_source                   synchrotron
_exptl_crystal_density_diffrn    3.6894
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614.45
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        77.0000
_pd_meas_2theta_range_min        3.0000
_pd_meas_number_of_points        7401
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        77.0000
_pd_proc_2theta_range_min        3.0000
_pd_proc_ls_background_function  'composite background function'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.03962
_pd_proc_ls_prof_wR_expected     0.04270
_pd_proc_ls_prof_wR_factor       0.05145
_pd_spec_mounting                'Borosilicate glass capillary'
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.2049
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     26
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.06246
_refine_ls_R_Fsqd_factor         0.06646
_refine_ls_R_I_factor            0.04990
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/<i>y</i>~i~
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            JSSC-2017-247-67.cif
_cod_data_source_block           single_phase
_cod_original_cell_volume        582.209(4)
_cod_original_sg_symbol_H-M      ' P 43 3 2'
_cod_database_code               1560614