Reciprocal Salt Flux Growth of LiFePO4Single Crystals with Controlled Defect Concentrations
Janssen, Yuri; Santhanagopalan, Dhamodaran; Qian, Danna; Chi, Miaofang; Wang, Xiaoping; Hoffmann, Christina; Meng, Ying Shirley; Khalifah, Peter G.; Chemistry of Materials 25 (2013) 4574–; doi:10.1021/cm4027682

data_4001849
_publ_section_title
;
 Reciprocal Salt Flux Growth of LiFePO4Single Crystals with Controlled
 Defect Concentrations
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4574
_journal_paper_doi               10.1021/cm4027682
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Fe Li O4 P'
_chemical_formula_weight         157.76
_chemical_name_common            'Lithium iron phosphate'
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2013-05-24T09:25:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3165(10)
_cell_length_b                   6.0095(21)
_cell_length_c                   4.6988(7)
_cell_measurement_reflns_used    2188
_cell_measurement_temperature    293(2)
_cell_volume                     291.31(11)
_computing_cell_refinement       'ISAW Least Squares'
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        'ISAW and ANVRED2'
_computing_structure_refinement
;
        GSAS (Allen C. Larson & Robert B. Von Dreele, 2004)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'TOPAZ 6-Li-glass area detectors at the SNS'
_diffrn_measurement_method       'Wavelength Resolved TOF Laue'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     '0.5 - 3.2'
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2188
_diffrn_reflns_resolution_full   0.400
_exptl_absorpt_coefficient_mu    '0.460 + 1.014*wavelength, cm^-1'
_exptl_absorpt_correction_T_max  0.9032
_exptl_absorpt_correction_T_min  0.7155
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   anvred2
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             143.68
_exptl_crystal_size_max          2.5
_exptl_crystal_size_mid          1.9
_exptl_crystal_size_min          1.9
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       0.000588(19)
_refine_ls_extinction_expression
;
        B-C type 1 Lorentzian isotropic for tof neutron.
        (Becker, P. J. & Coppens, P. (1974) Acta Cryst. A30, 129)
;
_refine_ls_extinction_method     Becker-Coppens
_refine_ls_goodness_of_fit_ref   2.292
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         2188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.292
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.125
_refine_ls_wR_factor_ref         0.125
_reflns_number_gt                2188
_reflns_number_total             2188
_reflns_threshold_expression     >3\s(I)
_cod_data_source_file            cm4027682_si_003.cif
_cod_data_source_block           N11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (32
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (68 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4001849