#------------------------------------------------------------------------------ #$Date: 2012-07-27 13:57:18 +0300 (Fri, 27 Jul 2012) $ #$Revision: 63388 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/17/4111783.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4111783 loop_ _publ_author_name 'Eric Quarez' 'Kuei-Fang Hsu' 'Robert Pcionek' 'N. Frangis' 'E. K. Polychroniadis' 'Mercouri G. Kanatzidis' _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_volume 127 _journal_year 2005 _chemical_formula_sum 'Ag Sb Te2' _chemical_formula_weight 484.82 _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 4.2898(6) _cell_length_b 4.2898(6) _cell_length_c 6.0667(12) _cell_measurement_temperature 293(2) _cell_volume 111.64(3) _computing_cell_refinement 'Bruker XSCANS' _computing_data_collection 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w 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 0.0469 _diffrn_reflns_av_sigmaI/netI 0.0165 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 4081 _diffrn_reflns_theta_full 38.51 _diffrn_reflns_theta_max 38.51 _diffrn_reflns_theta_min 4.75 _exptl_absorpt_coefficient_mu 23.020 _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_000 202 _exptl_crystal_size_max 0.134 _exptl_crystal_size_mid 0.061 _exptl_crystal_size_min 0.052 _refine_diff_density_max 1.054 _refine_diff_density_min -0.820 _refine_diff_density_rms 0.240 _refine_ls_extinction_coef 0.93(9) _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 1.124 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 8 _refine_ls_number_reflns 225 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.124 _refine_ls_R_factor_all 0.0353 _refine_ls_R_factor_gt 0.0279 _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^)+(0.0405P)^2^+0.2070P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.0896 _reflns_number_gt 156 _reflns_number_total 225 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ja051653osi20050422_060745_02.cif _[local]_cod_data_source_block AgSbTe2_tetragonal _cod_database_code 4111783 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z' 'x, -y, -z' 'y, x, -z' '-y, -x, -z' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z' '-x, y, z' '-y, -x, z' 'y, x, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Te1 Te 0.0000 0.0000 0.0000 0.0287(5) Uiso 1 16 d S Te2 Te 0.5000 0.5000 0.5000 0.0289(5) Uiso 1 16 d S Sb Sb 1.0000 0.0000 0.5000 0.0448(4) Uiso 1 16 d S Ag Ag 0.5000 0.5000 0.0000 0.0353(4) Uiso 1 16 d S loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 Ag Te1 Ag 180.0 1_445 . Ag Te1 Ag 90.0 1_445 1_455 Ag Te1 Ag 90.0 . 1_455 Ag Te1 Ag 90.0 1_445 1_545 Ag Te1 Ag 90.0 . 1_545 Ag Te1 Ag 180.0 1_455 1_545 Ag Te1 Sb 90.0 1_445 1_455 Ag Te1 Sb 90.0 . 1_455 Ag Te1 Sb 90.0 1_455 1_455 Ag Te1 Sb 90.0 1_545 1_455 Ag Te1 Sb 90.0 1_445 1_454 Ag Te1 Sb 90.0 . 1_454 Ag Te1 Sb 90.0 1_455 1_454 Ag Te1 Sb 90.0 1_545 1_454 Sb Te1 Sb 180.0 1_455 1_454 Sb Te2 Sb 180.0 1_565 1_455 Sb Te2 Sb 90.0 1_565 . Sb Te2 Sb 90.0 1_455 . Sb Te2 Sb 90.0 1_565 1_465 Sb Te2 Sb 90.0 1_455 1_465 Sb Te2 Sb 180.0 . 1_465 Sb Te2 Ag 90.0 1_565 1_556 Sb Te2 Ag 90.0 1_455 1_556 Sb Te2 Ag 90.0 . 1_556 Sb Te2 Ag 90.0 1_465 1_556 Sb Te2 Ag 90.0 1_565 . Sb Te2 Ag 90.0 1_455 . Sb Te2 Ag 90.0 . . Sb Te2 Ag 90.0 1_465 . Ag Te2 Ag 180.0 1_556 . Te2 Sb Te2 180.0 1_655 1_545 Te2 Sb Te2 90.0 1_655 . Te2 Sb Te2 90.0 1_545 . Te2 Sb Te2 90.0 1_655 1_645 Te2 Sb Te2 90.0 1_545 1_645 Te2 Sb Te2 180.0 . 1_645 Te2 Sb Te1 90.0 1_655 1_656 Te2 Sb Te1 90.0 1_545 1_656 Te2 Sb Te1 90.0 . 1_656 Te2 Sb Te1 90.0 1_645 1_656 Te2 Sb Te1 90.0 1_655 1_655 Te2 Sb Te1 90.0 1_545 1_655 Te2 Sb Te1 90.0 . 1_655 Te2 Sb Te1 90.0 1_645 1_655 Te1 Sb Te1 180.0 1_656 1_655 Te1 Ag Te1 180.0 1_665 . Te1 Ag Te1 90.0 1_665 1_565 Te1 Ag Te1 90.0 . 1_565 Te1 Ag Te1 90.0 1_665 1_655 Te1 Ag Te1 90.0 . 1_655 Te1 Ag Te1 180.0 1_565 1_655 Te1 Ag Te2 90.0 1_665 1_554 Te1 Ag Te2 90.0 . 1_554 Te1 Ag Te2 90.0 1_565 1_554 Te1 Ag Te2 90.0 1_655 1_554 Te1 Ag Te2 90.0 1_665 . Te1 Ag Te2 90.0 . . Te1 Ag Te2 90.0 1_565 . Te1 Ag Te2 90.0 1_655 . Te2 Ag Te2 180.0 1_554 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Te1 Ag 3.0333(4) 1_445 Te1 Ag 3.0333(4) . Te1 Ag 3.0333(4) 1_455 Te1 Ag 3.0333(4) 1_545 Te1 Sb 3.0333(6) 1_455 Te1 Sb 3.0333(6) 1_454 Te2 Sb 3.0333(4) 1_565 Te2 Sb 3.0333(4) 1_455 Te2 Sb 3.0333(4) . Te2 Sb 3.0333(4) 1_465 Te2 Ag 3.0333(6) 1_556 Te2 Ag 3.0333(6) . Sb Te2 3.0333(4) 1_655 Sb Te2 3.0333(4) 1_545 Sb Te2 3.0333(4) 1_645 Sb Te1 3.0333(6) 1_656 Sb Te1 3.0333(6) 1_655 Ag Te1 3.0333(4) 1_665 Ag Te1 3.0333(4) 1_565 Ag Te1 3.0333(4) 1_655 Ag Te2 3.0333(6) 1_554