Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions
Eric Quarez; Kuei-Fang Hsu; Robert Pcionek; N. Frangis; E. K. Polychroniadis; Mercouri G. Kanatzidis; Journal of the American Chemical Society 127 (2005) 9177–9190; doi:10.1021/ja051653o

data_4111787
_publ_contact_author_address
;
Prof. Mercouri Kanatzidis
Department of Chemistry
Michigan State University
Department of Chemistry
East Lansing
MI
48824
UNITED STATES OF AMERICA
;
_publ_contact_author_email       KANATZID@CHEMISTRY.MSU.EDU
_publ_contact_author_name        'Prof. Mercouri Kanatzidis'
_publ_section_title
;
 Nanostructuring, Compositional Fluctuations, and Atomic Ordering in the
 Thermoelectric Materials AgPbmSbTe2+m. The Myth of Solid Solutions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9177
_journal_page_last               9190
_journal_paper_doi               10.1021/ja051653o
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'Ag0.5 Pb3 Sb0.5 Te4'
_chemical_formula_weight         1246.78
_chemical_name_systematic
; 
 ? 
;
_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_hydrogens   geom
_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                   6.4173(8)
_cell_length_b                   6.4173(8)
_cell_length_c                   6.4173(8)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      3.17
_cell_volume                     264.28(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2297
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    60.554
_exptl_absorpt_correction_T_max  0.066
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;                                               
G.M. Sheldrick, SHELXTL NT ver. 5.1 (Xprep),    
Bruker analytical X-ray systems, 1998.          
;
_exptl_crystal_density_diffrn    7.834
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.045
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.0013(4)
_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   1.171
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         93
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0000P)^2^+33.7272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0540
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                39
_reflns_number_total             93
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051653osi20050422_060745_06.cif
_cod_data_source_block           Ag0.5Pb3Sb0.5Te4_cubic
_cod_original_formula_sum        'Ag0.50 Pb3 Sb0.50 Te4'
_cod_database_code               4111787