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_4111784
_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            'Ag Sb Te2'
_chemical_formula_weight         484.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.2898(6)
_cell_length_b                   4.2898(6)
_cell_length_c                   21.016(4)
_cell_measurement_temperature    293(2)
_cell_volume                     334.93(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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    0.0186
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            3469
_diffrn_reflns_theta_full        38.06
_diffrn_reflns_theta_max         38.06
_diffrn_reflns_theta_min         5.57
_exptl_absorpt_coefficient_mu    23.019
_exptl_absorpt_correction_T_max  0.301
_exptl_absorpt_correction_T_min  0.207
_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_density_diffrn    7.211
_exptl_crystal_F_000             606
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.549
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.285
_refine_ls_extinction_coef       0.152(15)
_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   1.107
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0284
_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^)+(0.0477P)^2^+3.0469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                146
_reflns_number_total             267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja051653osi20050422_060745_03.cif
_cod_data_source_block           AgSbTe2_trigonal
_cod_original_cell_volume        334.94(9)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4111784