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_4516206
_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            'C14 I6 N2 Te'
_chemical_formula_weight         1085.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3804(7)
_cell_length_b                   13.5963(11)
_cell_length_c                   23.1525(19)
_cell_measurement_reflns_used    5445
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.85
_cell_measurement_theta_min      2.31
_cell_volume                     2632.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25132
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.763
_exptl_absorpt_coefficient_mu    8.169
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.738
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0285P)^2^+4.3239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3618
_reflns_number_total             4611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nz8b02113_si_010.cif
_cod_data_source_block           x1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4516206
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.180
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              26380
_shelx_hkl_checksum              53975