Tl2Ag12Se7: A New pnp Conduction Switching Material with Extraordinarily Low Thermal Conductivity
Shi, Yixuan; Assoud, Abdeljalil; Sankar, Cheriyedath Raj; Kleinke, Holger; Chemistry of Materials 29 (2017) 9565–; doi:10.1021/acs.chemmater.7b04015

data_4002869
_publ_section_title
;
 Tl2Ag12Se7: A New pnp Conduction Switching Material with Extraordinarily
 Low Thermal Conductivity
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              9565
_journal_paper_doi               10.1021/acs.chemmater.7b04015
_journal_volume                  29
_journal_year                    2017
_chemical_formula_sum            'Ag11.86 Se7 Tl2'
_chemical_formula_weight         2241.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   18.9153(18)
_cell_length_b                   18.9153(18)
_cell_length_c                   4.3783(4)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.99
_cell_measurement_theta_min      3.29
_cell_volume                     1356.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker CCD'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7783
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    44.324
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.230
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2873
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         5.191
_refine_diff_density_min         -2.992
_refine_diff_density_rms         0.387
_refine_ls_extinction_coef       0.00048(3)
_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   1.163
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0145P)^2^+23.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1078
_reflns_number_gt                1553
_reflns_number_total             2651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm7b04015_si_002.cif
_cod_data_source_block           Tl2Ag12Se7
_cod_depositor_comments          'Adding full bibliography for 4002869.cif.'
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               4002869