Coexistence of Large Thermopower and Degenerate Doping in the Nanostructured Material Ag0.85SnSb1.15Te3
Androulakis, John; Pcionek, Robert; Quarez, Eric; Do, Jun-Huang; Kong, Huijun; Palchik, Oleg; Uher, C.; D'Angelo, Jonathan James; Short, Jarrod; Hogan, Tim; Kanatzidis, Mercouri G.; Chemistry of Materials 18 (2006) 4719–; doi:10.1021/cm061151p

data_4001580
_publ_section_title
;
 Coexistence of Large Thermopower and Degenerate Doping in the
 Nanostructured Material Ag0.85SnSb1.15Te3
;
_journal_issue                   20
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4719
_journal_paper_doi               10.1021/cm061151p
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'Ag0.67 Sb0.67 Sn0.67 Te2'
_chemical_formula_weight         488.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m 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                   4.3650(5)
_cell_length_b                   4.3650(5)
_cell_length_c                   6.1731(5)
_cell_measurement_temperature    293(2)
_cell_volume                     117.62(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1310
_diffrn_reflns_theta_full        28.11
_diffrn_reflns_theta_max         28.11
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    22.138
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.206
_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    6.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             203
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.047
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       0.276(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   0.883
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0136
_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^+1.9531P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0303
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                58
_reflns_number_total             112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm061151psi20060516_063946.cif
_cod_data_source_block           Ag1.33Sn1.33Sb1.33Te4_tetragonal
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P4/mmm
_cod_database_code               4001580