Photoconductivity in Tl6SI4: A Novel Semiconductor for Hard Radiation Detection
Nguyen, Sandy L.; Malliakas, Christos D.; Peters, John A.; Liu, Zhifu; Im, Jino; Zhao, Li-Dong; Sebastian, Maria; Jin, Hosub; Li, Hao; Johnsen, Simon; Wessels, Bruce W.; Freeman, Arthur J.; Kanatzidis, Mercouri G.; Chemistry of Materials 25 (2013) 2868–; doi:10.1021/cm401406j

data_4001792
_publ_section_title
;
 Photoconductivity in Tl6SI4: A Novel Semiconductor for Hard Radiation
 Detection
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2868
_journal_paper_doi               10.1021/cm401406j
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'I4 S Tl6'
_chemical_formula_weight         1765.88
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-12 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1758(13)
_cell_length_b                   9.1758(13)
_cell_length_c                   9.5879(19)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.16
_cell_measurement_theta_min      4.89
_cell_volume                     807.3(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Diamond 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1870
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         3.14
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    67.33
_exptl_absorpt_correction_T_max  0.5411
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    7.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.393
_refine_ls_extinction_coef       0.0018(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.388
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0305P)^2^+14.1721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                356
_reflns_number_total             406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401406j_si_002.cif
_cod_data_source_block           p4mnc
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               4001792