Tellurium-Based Double Perovskites A2TeX6 with Tunable Band Gap and Long Carrier Diffusion Length for Optoelectronic Applications
Ju, Dianxing; Zheng, Xiaopeng; Yin, Jun; Qiu, Zhiwen; Türedi, Bekir; Liu, Xiaolong; Dang, Yangyang; Cao, Bingqiang; Mohammed, Omar F.; Bakr, Osman M.; Tao, Xutang; ACS Energy Letters 4 (2018) 228–; doi:10.1021/acsenergylett.8b02113

data_4516209
_publ_section_title
;
 Tellurium-Based Double Perovskites A2TeX6 with Tunable Band Gap and Long
 Carrier Diffusion Length for Optoelectronic Applications
;
_journal_issue                   1
_journal_name_full               'ACS Energy Letters'
_journal_page_first              228
_journal_paper_doi               10.1021/acsenergylett.8b02113
_journal_volume                  4
_journal_year                    2018
_chemical_formula_sum            'C H6 I6 N Te'
_chemical_formula_weight         953
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 m'
_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            4
_cell_length_a                   12.000(4)
_cell_length_b                   12.000(4)
_cell_length_c                   12.000(4)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.94
_cell_volume                     1728.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4746
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    12.403
_exptl_absorpt_correction_T_max  0.107
_exptl_absorpt_correction_T_min  0.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0249
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                131
_reflns_number_total             132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nz8b02113_si_002.cif
_cod_data_source_block           x1
_cod_depositor_comments
;

2021-10-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2 H12 I12 N2 Te2'
_cod_original_formula_weight         1906
_cod_original_formula_units_Z            2
_cod_original_cell_volume        1727.9(9)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4516209