#------------------------------------------------------------------------------ #$Date: 2012-07-27 13:57:28 +0300 (Fri, 27 Jul 2012) $ #$Revision: 63389 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/11/17/4111784.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_4111784 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 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) _[local]_cod_data_source_file ja051653osi20050422_060745_03.cif _[local]_cod_data_source_block AgSbTe2_trigonal _[local]_cod_cif_authors_sg_H-M 'R -3 m' _cod_original_cell_volume 334.94(9) _cod_database_code 4111784 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 0.24998(3) 0.0307(5) Uiso 1 6 d S Ag Ag 0.0000 0.0000 0.5000 0.0377(4) Uiso 1 12 d S Sb Sb 0.0000 0.0000 0.0000 0.0460(4) Uiso 1 12 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 90.006(16) 13_444 13_554 Ag Te1 Ag 90.005(16) 13_444 13_544 Ag Te1 Ag 90.005(16) 13_554 13_544 Ag Te1 Sb 179.989(19) 13_444 7 Ag Te1 Sb 90.002(9) 13_554 7 Ag Te1 Sb 90.003(9) 13_544 7 Ag Te1 Sb 90.002(9) 13_444 7_445 Ag Te1 Sb 179.989(19) 13_554 7_445 Ag Te1 Sb 90.003(8) 13_544 7_445 Sb Te1 Sb 89.990(16) 7 7_445 Ag Te1 Sb 90.003(9) 13_444 7_455 Ag Te1 Sb 90.003(8) 13_554 7_455 Ag Te1 Sb 179.989(19) 13_544 7_455 Sb Te1 Sb 89.989(16) 7 7_455 Sb Te1 Sb 89.989(16) 7_445 7_455 Te1 Ag Te1 180.0 31_445 7 Te1 Ag Te1 90.005(16) 31_445 31 Te1 Ag Te1 89.995(16) 7 31 Te1 Ag Te1 89.995(16) 31_445 7_445 Te1 Ag Te1 90.005(16) 7 7_445 Te1 Ag Te1 180.0 31 7_445 Te1 Ag Te1 89.996(16) 31_445 7_455 Te1 Ag Te1 90.004(16) 7 7_455 Te1 Ag Te1 89.996(16) 31 7_455 Te1 Ag Te1 90.004(16) 7_445 7_455 Te1 Ag Te1 90.004(16) 31_445 31_545 Te1 Ag Te1 89.996(16) 7 31_545 Te1 Ag Te1 90.004(16) 31 31_545 Te1 Ag Te1 89.996(16) 7_445 31_545 Te1 Ag Te1 180.000(19) 7_455 31_545 Te1 Sb Te1 180.000(19) 25 13_444 Te1 Sb Te1 89.991(16) 25 25_445 Te1 Sb Te1 90.009(16) 13_444 25_445 Te1 Sb Te1 90.009(16) 25 13_554 Te1 Sb Te1 89.991(16) 13_444 13_554 Te1 Sb Te1 180.000(19) 25_445 13_554 Te1 Sb Te1 90.010(16) 25 13_544 Te1 Sb Te1 89.990(16) 13_444 13_544 Te1 Sb Te1 90.009(16) 25_445 13_544 Te1 Sb Te1 89.991(16) 13_554 13_544 Te1 Sb Te1 89.990(16) 25 25_455 Te1 Sb Te1 90.010(16) 13_444 25_455 Te1 Sb Te1 89.991(16) 25_445 25_455 Te1 Sb Te1 90.009(16) 13_554 25_455 Te1 Sb Te1 180.000(19) 13_544 25_455 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Te1 Ag 3.0332(5) 13_444 Te1 Ag 3.0332(5) 13_554 Te1 Ag 3.0332(5) 13_544 Te1 Sb 3.0336(5) 7 Te1 Sb 3.0336(5) 7_445 Te1 Sb 3.0336(5) 7_455 Ag Te1 3.0332(5) 31_445 Ag Te1 3.0332(5) 7 Ag Te1 3.0332(5) 31 Ag Te1 3.0332(5) 7_445 Ag Te1 3.0332(5) 7_455 Ag Te1 3.0332(5) 31_545 Sb Te1 3.0336(5) 25 Sb Te1 3.0336(5) 13_444 Sb Te1 3.0336(5) 25_445 Sb Te1 3.0336(5) 13_554 Sb Te1 3.0336(5) 13_544 Sb Te1 3.0336(5) 25_455