Structural Modulation in the High Capacity Battery Cathode Material LiFeBO3
Yuri Janssen; Derek S. Middlemiss; Shou-Hang Bo; Clare P. Grey; Peter G. Khalifah; Journal of the American Chemical Society 134 (2012) 12516–12527; doi:10.1021/ja301881c

data_4118392
_publ_section_title
;
 Structural Modulation in the High Capacity Battery Cathode Material
 LiFeBO3
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12516
_journal_page_last               12527
_journal_paper_doi               10.1021/ja301881c
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'B4 Fe4 Li4 O12'
_chemical_formula_weight         486.4
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 20/02/2012'
_cell_angle_alpha                90
_cell_angle_beta                 91.514(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3362(6)
_cell_length_b                   8.8687(8)
_cell_length_c                   10.1656(9)
_cell_measurement_temperature    293
_cell_volume                     931.54(13)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            48940
_diffrn_reflns_theta_full        45.83
_diffrn_reflns_theta_max         45.83
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    3.4669
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2925
_exptl_crystal_size_mid          0.1535
_exptl_crystal_size_min          0.0621
_refine_ls_extinction_coef       380(30)
_cod_data_source_file            ja301881c_si_001_2.cif
_cod_data_source_block           LFB_supercell_unrefined
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4118392