CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions
In Chung; Jung-Hwan Song; Jino Im; John Androulakis; Christos D. Malliakas; Hao Li; Arthur J. Freeman; John T. Kenney; Mercouri G. Kanatzidis; Journal of the American Chemical Society 134 (2012) 8579–8587; doi:10.1021/ja301539s

data_4117956
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Northwestern University
Evanston
IL
60208
UNITED STATES OF AMERICA
;
_publ_contact_author_email       m-kanatzidis@northwestern.edu
_publ_contact_author_name        'Prof. Mercouri G. Kanatzidis'
_publ_section_title
;
 CsSnI3: Semiconductor or Metal? High Electrical Conductivity and Strong
 Near-Infrared Photoluminescence from a Single Material. High Hole
 Mobility and Phase-Transitions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8579
_journal_page_last               8587
_journal_paper_doi               10.1021/ja301539s
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'Cs I3 Sn'
_chemical_formula_weight         632.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   none
_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                   10.3495(11)
_cell_length_b                   4.7632(5)
_cell_length_c                   17.684(2)
_cell_measurement_temperature    300(2)
_cell_volume                     871.76(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7977
_diffrn_reflns_theta_full        29.15
_diffrn_reflns_theta_max         29.15
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    17.565
_exptl_absorpt_correction_T_max  0.6141
_exptl_absorpt_correction_T_min  0.3169
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.818
_exptl_crystal_description       needle
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.027
_refine_diff_density_max         0.731
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.00161(12)
_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   1.049
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         1311
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+1.6453P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0563
_reflns_number_gt                1079
_reflns_number_total             1311
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301539s_si_002_1.cif
_cod_data_source_block           CsSnI3_Y
_cod_original_cell_volume        871.74(17)
_cod_database_code               4117956