Synthesis and characterization of the crystal structure, the magnetic and the electrochemical properties of the new fluorophosphate LiNaFe[PO4]F.
Ben Yahia, Hamdi; Shikano, Masahiro; Sakaebe, Hikari; Koike, Shinji; Tabuchi, Mitsuharu; Kobayashi, Hironori; Kawaji, Hitoshi; Avdeev, Maxim; Miiller, Wojciech; Ling, Christopher D.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11692–11699; doi:10.1039/c2dt30739a

data_7030147
_publ_section_title
;
 Synthesis and characterization of the crystal structure, the magnetic and
 the electrochemical properties of the new fluorophosphate LiNaFe[PO4]F.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11692
_journal_page_last               11699
_journal_paper_doi               10.1039/c2dt30739a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'F Fe Li Na O4 P'
_chemical_formula_weight         199.75
_chemical_name_common            BYH221LonG.cif
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_date             2012-02-26T19:09
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-02-26T19:09 Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.9851(4)
_cell_length_b                   6.3686(3)
_cell_length_c                   11.4343(4)
_cell_measurement_temperature    300
_cell_volume                     799.94(6)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  Echidna
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     2.4395
_exptl_absorpt_correction_T_max  0.68307
_exptl_absorpt_correction_T_min  0.66322
_exptl_absorpt_process_details
; GSAS Absorption/surface roughness correction: function number 0
Debye-Scherrer absorption correction
Term (= MU.r/wave) = 0.10000
Correction is not refined.
;
_exptl_crystal_density_diffrn    3.317
_pd_block_id                     2012-02-26T19:09|ECH0007212-13-97_BYH|y|Echidna
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        163.95
_pd_meas_2theta_range_min        2.75
_pd_meas_number_of_points        3225
_pd_meas_scan_method             step
_pd_phase_name                   BYH221LonG.cif
_pd_prep_temperature             300
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        163.7091
_pd_proc_2theta_range_min        2.5091
_pd_proc_info_datetime           2012-02-26T19:09:16
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
; GSAS Background function number 1 with 8 terms.
Shifted Chebyshev function of 1st kind
1: 3182.24 2: -144.776 3: 131.390 4: -4.00489
5: 26.1631 6: 8.09793 7: -35.9162 8: -25.3581
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_profile_function
;
CW Profile function number 4 with 18 terms
Pseudovoigt profile coefficients as parameterized in
P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
J. Appl. Cryst.,27,892-900.
Microstrain broadening by P.W. Stephens, (1999). J. Appl. Cryst.,32,281-289.
Peak tails are ignored where the intensity is below 0.0010 times the peak
Aniso. broadening axis 0.0 0.0 1.0
;
_pd_proc_ls_prof_R_factor        0.0192
_pd_proc_ls_prof_wR_expected     0.0166
_pd_proc_ls_prof_wR_factor       0.0241
_pd_proc_number_of_points        3225
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.47
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.05186
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.243
_reflns_d_resolution_low         7.922
_reflns_limit_h_max              8
_reflns_limit_h_min              0
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             251
_cod_data_source_file            c2dt30739a.txt
_cod_data_source_block           ECH0007212-13-97_BYH_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (39
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (16
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7030147
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000