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_4001846
_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_moiety         'Li1 Fe1 P1 O4'
_chemical_formula_sum            'Fe Li O4 P'
_chemical_formula_weight         157.8
_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_method           'Jana2006 Version : 04/04/2013'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3360(2)
_cell_length_b                   6.0060(3)
_cell_length_c                   4.6932(5)
_cell_measurement_reflns_used    5488
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.85
_cell_measurement_theta_min      3.39
_cell_volume                     291.34(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.4962
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0111
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10796
_diffrn_reflns_theta_full        37.76
_diffrn_reflns_theta_max         37.84
_diffrn_reflns_theta_min         3.94
_exptl_absorpt_coefficient_mu    5.539
_exptl_absorpt_correction_T_max  0.269
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    3.5954
_exptl_crystal_F_000             309
_exptl_crystal_size_max          0.775
_exptl_crystal_size_mid          0.462
_exptl_crystal_size_min          0.377
_refine_diff_density_max         0.54
_refine_diff_density_min         -0.30
_refine_ls_extinction_coef       9600(300)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.70
_refine_ls_goodness_of_fit_ref   1.68
_refine_ls_number_constraints    0
_refine_ls_number_parameters     46
_refine_ls_number_reflns         818
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0179
_refine_ls_shift/su_max          0.0287
_refine_ls_shift/su_mean         0.0018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0476
_reflns_number_gt                791
_reflns_number_total             818
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            cm4027682_si_002.cif
_cod_data_source_block           X1_occupancies_free
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

data name '_atom_site_site_symmetry_mutiplicity' was replaced with
'_atom_site_site_symmetry_multiplicity' as specified in the
replacement file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_formula_sum        'Fe1 Li1 O4 P1'
_cod_database_code               4001846