Nanostructures versus solid solutions: low lattice thermal conductivity and enhanced thermoelectric figure of merit in Pb9.6Sb0.2Te10-xSex bulk materials.
Poudeu, Pierre F P; D'Angelo, Jonathan; Kong, Huijun; Downey, Adam; Short, Jarrod L; Pcionek, Robert; Hogan, Timothy P; Uher, Ctirad; Kanatzidis, Mercouri G; Journal of the American Chemical Society 128 (2006) 14347–14355; doi:10.1021/ja0647811

data_4101402
_publ_section_title
;
 Nanostructures versus solid solutions: low lattice thermal
 conductivity and enhanced thermoelectric figure of merit in
 Pb9.6Sb0.2Te10-xSex bulk materials.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14347
_journal_page_last               14355
_journal_paper_doi               10.1021/ja0647811
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'Pb3.82 Sb0.12 Te4'
_chemical_formula_weight         1316.48
_chemical_name_systematic
; 
lead antimony telluride (3.82/0.12/4) 
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P 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            1
_cell_length_a                   6.4400(7)
_cell_length_b                   6.4400(7)
_cell_length_c                   6.4400(7)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.3
_cell_measurement_theta_min      1.6
_cell_volume                     267.09(5)
_computing_cell_refinement       'Cell (STOE & Cie GmbH, 2003)'
_computing_data_collection       'WinXpose (STOE & Cie GmbH, 2003)'
_computing_data_reduction        'Integrate (STOE & Cie GmbH, 2003)'
_computing_molecular_graphics    'Diamond (Brandenburg, 1995)'
_computing_publication_material  'Shelxl-97 and Diamond'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  'IPDS-II (STOE)'
_diffrn_measurement_method       'incremental omega oscillation 1.0\%'
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6364
_diffrn_reflns_theta_full        33.30
_diffrn_reflns_theta_max         33.30
_diffrn_reflns_theta_min         5.48
_diffrn_standards_interval_count 1.0\%
_diffrn_standards_interval_time  '1 min'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    70.947
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
crystal description with a video camera using FacietVideo 
(STOE & Cie GmbH, 2002) and optimized with X-SHAPE 
(STOE & Cie GmbH, 1999) using a set of equivalent reflections
;
_exptl_crystal_colour            Silver-like
_exptl_crystal_density_diffrn    8.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             527
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       0.0029(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   0.935
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         127
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0187
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0362
_reflns_number_gt                112
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0647811si20060705_030912.cif
_cod_data_source_block           Pb3.82Sb0.12Te4
_cod_original_sg_symbol_H-M      Pm-3m
_cod_database_code               4101402