Li~0.97~Fe^II^~0.79~Fe^III^~0.15~(PO~4~), a new oxidized triphylite-type phosphate
Dal Bo, Fabrice; Hatert, Frédéric; Acta Crystallographica Section C 68 (2012) i53–i54; doi:10.1107/S0108270112026649

data_2018541
_publ_section_title
;
 Li~0.97~Fe^II^~0.79~Fe^III^~0.15~(PO~4~), a new oxidized triphylite-type
 phosphate
;
_journal_coeditor_code           FN3107
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i53
_journal_page_last               i54
_journal_paper_doi               10.1107/S0108270112026649
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     LiFe^II^~0.619~Fe^III^~0.254~(PO~4~)
_chemical_formula_iupac          'Li FeII0.619 FeIII0.254 (P O4)'
_chemical_formula_moiety         'Li3.88 Fe3.74 O16 P4'
_chemical_formula_sum            'Fe3.74 Li3.88 O16 P4'
_chemical_formula_weight         615.69
_chemical_name_common            'Lithium Iron Phosphate'
_chemical_name_systematic
;
Lithium iron phosphate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   10.3060(4)
_cell_length_b                   6.0041(2)
_cell_length_c                   4.69281(15)
_cell_measurement_reflns_used    2820
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.2887
_cell_measurement_theta_min      3.3863
_cell_volume                     290.383(18)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ATOMS (Dowty, 1993)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0087
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5358
_diffrn_reflns_theta_full        32.36
_diffrn_reflns_theta_max         32.36
_diffrn_reflns_theta_min         3.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.218
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2012), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.1509
_exptl_crystal_size_mid          0.0985
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.558
_refine_diff_density_min         -1.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.0599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0721
_reflns_number_gt                508
_reflns_number_total             545
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3107.cif
_cod_data_source_block           I
_cod_original_cell_volume        290.384(18)
_cod_database_code               2018541
_cod_database_fobs_code          2018541