Structural complexities and sodium-ion diffusion in the intercalates NaxTiS2: move it, change it, re-diffract it
Wiedemann, Dennis; Suard, Emmanuelle; Lerch, Martin; RSC Advances 9 (2019) 27780–; doi:10.1039/C9RA05690D

data_7233629
_publ_section_title
;
 Structural complexities and sodium-ion diffusion in the intercalates
 NaxTiS2: move it, change it, re-diffract it
;
_journal_issue                   48
_journal_name_full               'RSC Advances'
_journal_page_first              27780
_journal_paper_doi               10.1039/C9RA05690D
_journal_volume                  9
_journal_year                    2019
_chemical_compound_source        synthetic
_chemical_formula_iupac          'Na0.5 Ti S2'
_chemical_formula_sum            'Na0.5 S2 Ti'
_chemical_formula_weight         123.5
_chemical_name_systematic
;
sodium titanium disulfide, sodium deficient
;
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      166
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_update_record
;
2019-07-22 deposited with the CCDC.    2019-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   3.43273(9)
_cell_length_b                   3.43273(9)
_cell_length_c                   21.0014(9)
_cell_measurement_temperature    293.15
_cell_volume                     214.318(12)
_computing_cell_refinement       'JANA2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_data_collection       'X'Pert Data Collector (PANalytical, 2008)'
_computing_data_reduction        'X'Pert Data Collector (PANalytical, 2008)'
_computing_molecular_graphics    'Diamond 4.5 (Brandenbrug, 2019)'
_computing_publication_material  'JANA2006 (Pet\<r\'i\<cek et al., 2014)'
_computing_structure_refinement  'JANA2006 (Pet\<r\'i\<cek et al., 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'solid-state RTMS detector'
_diffrn_detector_type            'PANalytical PIXcel'
_diffrn_measurement_device       '\q-\q geometry diffractometer'
_diffrn_measurement_device_type  'PANalytical X'Pert Pro'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_take-off_angle    6.0
_diffrn_source_target            Cu
_diffrn_source_type              'Philips PW3373-10'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    36.969
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
roughness correction according to Pitschke et al. (1993) in two-parameter
 formulation (Sidey, 2004) as implemented in JANA2006: p = 0.32(8),
 q = 0.093415
;
_exptl_crystal_density_diffrn    2.8705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             178.5
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  grey-black
_pd_instr_cons_illum_flag        no
_pd_instr_dist_spec/detc         240.00
_pd_instr_dist_src/spec          240.00
_pd_instr_divg_eq_spec/detc      0.5
_pd_instr_divg_eq_src/spec       0.5
_pd_instr_geometry               Bragg-Brentano
_pd_instr_monochr_post_spec      'Ni filter'
_pd_instr_monochr_pre_spec       none
_pd_instr_slit_ax_src/spec       6.60
_pd_instr_slit_eq_src/spec       1.52
_pd_instr_soller_eq_spec/detc    2.29
_pd_instr_soller_eq_src/spec     2.29
_pd_instr_source_size_ax         12.0
_pd_instr_source_size_eq         0.4
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        79.985
_pd_meas_2theta_range_min        5.013
_pd_meas_number_of_points        2856
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        79.985
_pd_proc_2theta_range_min        6.011
_pd_proc_ls_background_function
;
manual background (visual estimation, unrefined) interpolated by 15 Legendre
 polynomials [1st: 2(3), 2nd: -16(7), 3rd: 7(8), 4th: 2(9), 5th: -11(10),
 6th: 10(12), 7th: -9(13), 8th: 16(13), 9th: -23(14), 10th: 13(15),
 11th: -23(16), 12th: 14(16), 13th: 22(17), 14th: -57(16), 15th: 56(13)]
;
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
;
pseudo-Voigt profile according to Thompson, Cox & Hastings (1987):
 G~U~ = 96(4), G~V~ = -40.21104, G~W~ = 23.3(7), L~X~ = 5.26(13), L~Y~ = 0;
asymmetry correction according to B\'erar & Baldinozzi (1993):
 P~1~ = -0.431(6), P~2~ = 1.356807, P~3~ = -0.046862, P~4~ = 0.205(2) 
;
_pd_proc_ls_prof_R_factor        0.0363
_pd_proc_ls_prof_wR_expected     0.0186
_pd_proc_ls_prof_wR_factor       0.0621
_pd_proc_wavelength              1.54187
_pd_spec_mounting                'drifted powder on off-cut Si'
_pd_spec_mount_mode              reflection
_pd_spec_size_axial              10
_pd_spec_size_thick              0.2
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.35
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     29
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0405
_refine_ls_R_I_factor            0.0660
_refine_ls_shift/su_max          0.0078
_refine_ls_shift/su_mean         0.0009
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_details     w=1/[\s^2^(I)+(0.01*I)^2^]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0505
_refine_ls_wR_factor_gt          0.0504
_reflns_number_gt                24
_reflns_number_total             28
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c9ra05690d2.cif
_cod_data_source_block           xrd-rt
_cod_original_cell_volume        214.318(17)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               7233629