Coordination Site Disorder in Spinel-Type LiMnTiO4.
Murphy, Denissa T.; Schmid, Siegbert; Hester, James R.; Blanchard, Peter E. R.; Miiller, Wojciech; Inorganic chemistry 54 (2015) 4636–4643; doi:10.1021/ic502747p

data_4343130
_publ_section_title
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 Coordination Site Disorder in Spinel-Type LiMnTiO4.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4636
_journal_page_last               4643
_journal_paper_doi               10.1021/ic502747p
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'Li Mn O4 Ti'
_chemical_formula_weight         173.8
_chemical_name_common            Lithium_manganese_titanate_quenched_900C
_chemical_name_systematic        ' Lithium_manganese_titanate'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      227
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.380858(15)
_cell_length_b                   8.380858(15)
_cell_length_c                   8.380858(15)
_cell_measurement_temperature    293
_cell_volume                     588.6612(18)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  powder_diffraction
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron_X-ray
_diffrn_radiation_wavelength     0.82657
_exptl_absorpt_coefficient_mu    10.187
_exptl_crystal_density_diffrn    3.9199
_exptl_crystal_F_000             656
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_max        82.007
_pd_meas_2theta_range_min        2.186
_pd_meas_number_of_points        21243
_pd_proc_2theta_range_max        82.007
_pd_proc_2theta_range_min        2.186
_pd_proc_ls_background_function  '9 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0319
_pd_proc_ls_prof_wR_expected     0.0199
_pd_proc_ls_prof_wR_factor       0.0434
_refine_ls_goodness_of_fit_all   2.14
_refine_ls_number_constraints    0
_refine_ls_number_parameters     36
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0670
_refine_ls_wR_factor_gt          0.0670
_cod_data_source_file            ic502747p_si_001.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' 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.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        588.6613(18)
_cod_original_sg_symbol_Hall     '-F 4abvw;2abvw;3'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Li1 Mn1 O4 Ti1'
_cod_database_code               4343130