Neutron Diffraction and Electrochemical Study of FeNb11O29/Li11FeNb11O29for Lithium Battery Anode Applications
Pinus, Ilya; Catti, Michele; Ruffo, Riccardo; Salamone, Matteo M.; Mari, Claudio M.; Chemistry of Materials 26 (2014) 2203–; doi:10.1021/cm500442j

data_4001907
_publ_section_title
;
 Neutron Diffraction and Electrochemical Study of
 FeNb11O29/Li11FeNb11O29for Lithium Battery Anode Applications
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2203
_journal_paper_doi               10.1021/cm500442j
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Fe Li11 Nb11 O29'
_chemical_formula_weight         1618.28
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_audit_creation_date             2014-02-05T18:38
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-02-05T18:38  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            4
_cell_length_a                   28.4036(4)
_cell_length_b                   4.08447(8)
_cell_length_c                   20.70671(19)
_cell_volume                     2402.26(6)
_computing_structure_refinement  GSAS
_diffrn_radiation_probe          neutron
_exptl_absorpt_correction_T_max  0.70087
_exptl_absorpt_correction_T_min  0.28981
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.17827    
Correction is not refined.
;
_pd_block_id                     2014-02-05T18:38|LI11FENB11O29_FINALE|y|y
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_fixed            168.33
_pd_meas_number_of_points        4680
_pd_phase_name
'from C:/Pinus/neutrons/686-FeNb11O29-neutrons/DISORDERED.cif'
_pd_proc_info_datetime           2014-02-05T18:38:35
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    1.00459     2:   9.754930E-02 3:  -8.477080E-02 4:  -3.705600E-02
      5:  -6.172950E-02 6:  -5.634690E-03
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_profile_function
;
 TOF Profile function number 4 with  18 terms
 Profile coefficients for exponential pseudovoigt
  convolution Von Dreele, 1990 (unpublished)
 Microstrain broadening by P.W. Stephens,  (1999). J. Appl. Cryst.,32,281-289.
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   1.0   0.0
;
_pd_proc_ls_prof_R_factor        0.0315
_pd_proc_ls_prof_wR_expected     0.0142
_pd_proc_ls_prof_wR_factor       0.0314
_pd_proc_number_of_points        4680
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   2.23
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_restraints     12
_refine_ls_R_Fsqd_factor         0.09172
_refine_ls_shift/su_max          0.08
_refine_ls_shift/su_mean         0.02
_reflns_d_resolution_high        0.649
_reflns_d_resolution_low         2.629
_reflns_limit_h_max              44
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_total             2566
_cod_data_source_file            cm500442j_si_001.cif
_cod_data_source_block           LI11FENB11O29
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (443
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_formula_sum        'Fe1.00 Li11 Nb11.00 O29'
_cod_database_code               4001907
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000