LiBi3S5—A lithium bismuth sulfide with strong cation disorder
Nakhal, Suliman; Wiedemann, Dennis; Stanje, Bernhard; Dolotko, Oleksandr; Wilkening, Martin; Lerch, Martin; Journal of Solid State Chemistry 238 (2016) 60–67; doi:10.1016/j.jssc.2016.03.010

data_1561481
_publ_section_title
;
 LiBi3S5---A lithium bismuth sulfide with strong cation disorder
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              60
_journal_page_last               67
_journal_paper_doi               10.1016/j.jssc.2016.03.010
_journal_volume                  238
_journal_year                    2016
_chemical_formula_iupac          'Bi3 Li S5'
_chemical_formula_structural     'Li Bi3 S5'
_chemical_formula_sum            'Bi3 Li S5'
_chemical_formula_weight         794.2
_chemical_name_structure_type    AgBi~3~S~5~
_chemical_name_systematic        'lithium tribismuth pentasulfide'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   notdet
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.0840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1023(6)
_cell_length_b                   4.00054(18)
_cell_length_c                   16.5092(7)
_cell_measurement_temperature    293
_cell_volume                     863.15(7)
_computing_cell_refinement       'FullProf (Rodr\'iguez-Carvajal, 1993)'
_computing_data_collection       'X'Pert Data Collector (PANalytical, 2008)'
_computing_data_reduction        'X'Pert Data Collector (PANalytical, 2008)'
_computing_molecular_graphics    'Diamond 3.2 (Brandenburg & Putz, 2014)'
_computing_publication_material  'WinPLOTR (Roisnel, 2001)'
_computing_structure_refinement  'FullProf (Rodr\'iguez-Carvajal, 1993)'
_computing_structure_solution    'CSD (Bergerhoff & Brown, 1987)'
_diffrn_ambient_temperature      293
_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_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_target            Cu
_diffrn_source_type              'Philips PW3373-10'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    128.51
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    6.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_pd_calc_method                  'Rietveld refinement'
_pd_char_colour                  grey-black
_pd_instr_geometry               Bragg-Brentano
_pd_instr_monochr_pre_spec       'Ni filter'
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        119.96713
_pd_meas_2theta_range_min        10.16913
_pd_meas_number_of_points        4224
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        119.9671
_pd_proc_2theta_range_min        10.1691
_pd_proc_ls_background_function
; linear interpolation between 17 manually defined background points with
refined heights
;
_pd_proc_ls_peak_cutoff          0.005
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function
; pseudo-Voigt function with U = 0.046(3), V = -0.029(3), W = 0.0138(6),
\h~0~ = 0.86(3), X = -0.019(8); two-term asymmetry correction with
P~1~ = 0.11(8), P~2~ = 0.046(19), P~3~ = -0.09(16), P~4~ = -0.03(4)
on reflections with 2\q < 80\%
;
_pd_proc_ls_prof_R_factor        0.0188
_pd_proc_ls_prof_wR_expected     0.0084
_pd_proc_ls_prof_wR_factor       0.0286
_pd_proc_number_of_points        4224
_pd_proc_wavelength              1.54184
_pd_spec_mounting                'drifted powder on off-cut Si'
_pd_spec_mount_mode              reflection
_pd_spec_orientation             horizontal
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_thick              0.2
_refine_diff_density_max         2.780
_refine_diff_density_min         -0.016
_refine_diff_density_rms         1.539
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.40
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    5
_refine_ls_number_parameters     62
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     1
_refine_ls_R_I_factor            0.0658
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0426
_cod_data_source_file            JSSC-2016-238-60.cif
_cod_data_source_block           LiBi3S5
_cod_database_code               1561481
_pd_proc_ls_prof_cr_factor       0.1142
_pd_proc_ls_prof_cwr_factor      0.1120
_pd_proc_ls_prof_cwr_expected    0.0329
_pd_proc_ls_prof_chi2            11.57
_pd_proc_ls_prof_echi2           11.57