Syntheses, structural variants and characterization of AInM′S4 (A=alkali metals, Tl; M′ = Ge, Sn) compounds; facile ion-exchange reactions of layered NaInSnS4 and KInSnS4 compounds
Yohannan, Jinu P.; Vidyasagar, Kanamaluru; Journal of Solid State Chemistry 238 (2016) 291–302; doi:10.1016/j.jssc.2016.03.045

data_1561525
_publ_section_title
;
 Syntheses, structural variants and characterization of AInM&#x2032;S4
 (A=alkali metals, Tl; M&#x2032; = Ge, Sn) compounds; facile ion-exchange
 reactions of layered NaInSnS4 and KInSnS4 compounds
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              291
_journal_page_last               302
_journal_paper_doi               10.1016/j.jssc.2016.03.045
_journal_volume                  238
_journal_year                    2016
_chemical_formula_sum            'Ge In S4 Tl'
_chemical_formula_weight         520.08
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   12.997(6)
_cell_length_b                   12.997(6)
_cell_length_c                   12.997(6)
_cell_measurement_reflns_used    150
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.87
_cell_measurement_theta_min      4.44
_cell_volume                     2195.5(18)
_computing_cell_refinement       APEXII,Bruker,2004
_computing_data_collection       APEXII,Bruker,2004
_computing_data_reduction        SAINT,Bruker,2004
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker ApexII ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1064
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1730
_diffrn_reflns_theta_full        21.52
_diffrn_reflns_theta_max         21.52
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    30.188
_exptl_absorpt_correction_T_max  0.547
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS(Bruker,2004)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2711
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.026
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1215
_reflns_number_gt                256
_reflns_number_total             426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2016-238-291.cif
_cod_data_source_block           TlInGeS4-4-beta
_cod_original_cell_volume        2195.7(18)
_cod_original_sg_symbol_Hall     P2ac2ab
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               1561525