High Ionic Conductivity in Oxygen-Deficient Ti-Substituted Sodium Niobates and the Key Role of Structural Features
Gouget, Guillaume; Duttine, Mathieu; Chung, U-Chan; Fourcade, Sébastien; Mauvy, Fabrice; Braida, Marc-David; Le Mercier, Thierry; Demourgues, Alain; Chemistry of Materials 31 (2019) 2828–; doi:10.1021/acs.chemmater.8b05292

data_4002950
_publ_section_title
;
 High Ionic Conductivity in Oxygen-Deficient Ti-Substituted Sodium
 Niobates and the Key Role of Structural Features
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2828
_journal_paper_doi               10.1021/acs.chemmater.8b05292
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'Na Nb0.9 O2.95 Ti0.1'
_chemical_formula_weight         158.6
_space_group_IT_number           26
_space_group_name_Hall           'P -2a 2a'
_space_group_name_H-M_alt        'P 21 m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      26
_symmetry_space_group_name_Hall  'P -2a 2a'
_symmetry_space_group_name_H-M   'P 21 m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5342(3)
_cell_length_b                   7.7926(3)
_cell_length_c                   5.5182(3)
_cell_measurement_temperature    373
_cell_volume                     237.98(2)
_diffrn_ambient_temperature      373
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.790276
_exptl_absorpt_coefficient_mu    59.586
_exptl_crystal_density_diffrn    4.4264
_exptl_crystal_F_000             295
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        74.987
_pd_meas_2theta_range_min        15.011
_pd_meas_number_of_points        3529
_pd_proc_2theta_range_inc        0.017
_pd_proc_2theta_range_max        74.987
_pd_proc_2theta_range_min        15.011
_pd_proc_ls_background_function  '6 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0296
_pd_proc_ls_prof_wR_expected     0.0174
_pd_proc_ls_prof_wR_factor       0.0408
_refine_ls_goodness_of_fit_all   2.35
_refine_ls_number_constraints    1
_refine_ls_number_parameters     34
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.0752
_refine_ls_shift/su_mean         0.0125
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0386
_refine_ls_wR_factor_gt          0.0367
_cod_data_source_file            cm8b05292_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_Hall     'P 2xa;-2y;-2za'
_cod_original_formula_sum        'Na1 Nb0.9 O2.95 Ti0.1'
_cod_database_code               4002950