#------------------------------------------------------------------------------ #$Date: 2014-07-11 18:31:04 +0100 (Fri, 11 Jul 2014) $ #$Revision: 120073 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001579.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_4001579 loop_ _publ_author_name '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.' _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_volume 18 _journal_year 2006 _chemical_formula_sum 'Ag1.33 Sb1.33 Sn1.33 Te4' _chemical_formula_weight 973.65 _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 6.1731(5) _cell_length_b 6.1731(5) _cell_length_c 6.1731(5) _cell_measurement_temperature 293(2) _cell_volume 235.24(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _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 0.0285 _diffrn_reflns_av_sigmaI/netI 0.0092 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 2625 _diffrn_reflns_theta_full 28.11 _diffrn_reflns_theta_max 28.11 _diffrn_reflns_theta_min 3.30 _exptl_absorpt_coefficient_mu 22.063 _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 6.873 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 405 _exptl_crystal_size_max 0.278 _exptl_crystal_size_mid 0.061 _exptl_crystal_size_min 0.047 _refine_diff_density_max 0.516 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.113 _refine_ls_extinction_coef 0.0744(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 0.896 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 6 _refine_ls_number_reflns 86 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.896 _refine_ls_R_factor_all 0.0273 _refine_ls_R_factor_gt 0.0135 _refine_ls_shift/su_max 0.001 _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^+6.2926P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0277 _refine_ls_wR_factor_ref 0.0382 _reflns_number_gt 33 _reflns_number_total 86 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm061151psi20060516_063946.cif _[local]_cod_data_source_block Ag1.33Sn1.33Sb1.33Te4_cubic _[local]_cod_cif_authors_sg_H-M Pm-3m _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_database_code 4001579 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x, y, -z' 'x, -y, -z' 'z, x, y' 'z, -x, -y' '-z, -x, y' '-z, x, -y' 'y, z, x' '-y, z, -x' 'y, -z, -x' '-y, -z, x' 'y, x, -z' '-y, -x, -z' 'y, -x, z' '-y, x, z' 'x, z, -y' '-x, z, y' '-x, -z, -y' 'x, -z, y' 'z, y, -x' 'z, -y, x' '-z, y, x' '-z, -y, -x' '-x, -y, -z' 'x, y, -z' 'x, -y, z' '-x, y, z' '-z, -x, -y' '-z, x, y' 'z, x, -y' 'z, -x, y' '-y, -z, -x' 'y, -z, x' '-y, z, x' 'y, z, -x' '-y, -x, z' 'y, x, z' '-y, x, -z' 'y, -x, -z' '-x, -z, y' 'x, -z, -y' 'x, z, y' '-x, z, -y' '-z, -y, x' '-z, y, -x' 'z, -y, -x' 'z, y, x' 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 0.0268(7) Uiso 1 48 d S Te2 Te 0.5000 0.5000 0.0000 0.0267(3) Uiso 1 16 d S Sn1 Sn 0.5000 0.0000 0.0000 0.0393(3) Uiso 0.36 16 d SP Ag1 Ag 0.5000 0.0000 0.0000 0.0393(3) Uiso 0.19 16 d SP Sb1 Sb 0.5000 0.0000 0.0000 0.0393(3) Uiso 0.44 16 d SP Sn2 Sn 0.5000 0.5000 0.5000 0.0359(9) Uiso 0.25 48 d SP Ag2 Ag 0.5000 0.5000 0.5000 0.0359(9) Uiso 0.75 48 d SP 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' Sn Sn -0.6537 1.4246 '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 Sb1 Te1 Sn1 90.0 9 . Sb1 Te1 Sn1 90.0 9 1_455 Sn1 Te1 Sn1 180.0 . 1_455 Sb1 Te1 Sn1 90.0 9 5_545 Sn1 Te1 Sn1 90.0 . 5_545 Sn1 Te1 Sn1 90.0 1_455 5_545 Sb1 Te1 Sn1 90.0 9 5 Sn1 Te1 Sn1 90.0 . 5 Sn1 Te1 Sn1 90.0 1_455 5 Sn1 Te1 Sn1 180.0 5_545 5 Sb1 Te1 Sn1 180.0 9 9_554 Sn1 Te1 Sn1 90.0 . 9_554 Sn1 Te1 Sn1 90.0 1_455 9_554 Sn1 Te1 Sn1 90.0 5_545 9_554 Sn1 Te1 Sn1 90.0 5 9_554 Sb1 Te1 Sn1 0.0 9 9 Sn1 Te1 Sn1 90.0 . 9 Sn1 Te1 Sn1 90.0 1_455 9 Sn1 Te1 Sn1 90.0 5_545 9 Sn1 Te1 Sn1 90.0 5 9 Sn1 Te1 Sn1 180.0 9_554 9 Sb1 Te1 Ag1 90.0 9 1_455 Sn1 Te1 Ag1 180.0 . 1_455 Sn1 Te1 Ag1 0.0 1_455 1_455 Sn1 Te1 Ag1 90.0 5_545 1_455 Sn1 Te1 Ag1 90.0 5 1_455 Sn1 Te1 Ag1 90.0 9_554 1_455 Sn1 Te1 Ag1 90.0 9 1_455 Sb1 Te1 Ag1 90.0 9 5_545 Sn1 Te1 Ag1 90.0 . 5_545 Sn1 Te1 Ag1 90.0 1_455 5_545 Sn1 Te1 Ag1 0.0 5_545 5_545 Sn1 Te1 Ag1 180.0 5 5_545 Sn1 Te1 Ag1 90.0 9_554 5_545 Sn1 Te1 Ag1 90.0 9 5_545 Ag1 Te1 Ag1 90.0 1_455 5_545 Sb1 Te1 Ag1 90.0 9 5 Sn1 Te1 Ag1 90.0 . 5 Sn1 Te1 Ag1 90.0 1_455 5 Sn1 Te1 Ag1 180.0 5_545 5 Sn1 Te1 Ag1 0.0 5 5 Sn1 Te1 Ag1 90.0 9_554 5 Sn1 Te1 Ag1 90.0 9 5 Ag1 Te1 Ag1 90.0 1_455 5 Ag1 Te1 Ag1 180.0 5_545 5 Ag2 Te2 Sn1 90.0 1_554 . Ag2 Te2 Sn2 180.0 1_554 . Sn1 Te2 Sn2 90.0 . . Ag2 Te2 Sn1 90.0 1_554 1_565 Sn1 Te2 Sn1 180.0 . 1_565 Sn2 Te2 Sn1 90.0 . 1_565 Ag2 Te2 Sn1 90.0 1_554 5 Sn1 Te2 Sn1 90.0 . 5 Sn2 Te2 Sn1 90.0 . 5 Sn1 Te2 Sn1 90.0 1_565 5 Ag2 Te2 Sn1 90.0 1_554 5_655 Sn1 Te2 Sn1 90.0 . 5_655 Sn2 Te2 Sn1 90.0 . 5_655 Sn1 Te2 Sn1 90.0 1_565 5_655 Sn1 Te2 Sn1 180.0 5 5_655 Ag2 Te2 Ag1 90.0 1_554 1_565 Sn1 Te2 Ag1 180.0 . 1_565 Sn2 Te2 Ag1 90.0 . 1_565 Sn1 Te2 Ag1 0.0 1_565 1_565 Sn1 Te2 Ag1 90.0 5 1_565 Sn1 Te2 Ag1 90.0 5_655 1_565 Ag2 Te2 Ag1 90.0 1_554 5 Sn1 Te2 Ag1 90.0 . 5 Sn2 Te2 Ag1 90.0 . 5 Sn1 Te2 Ag1 90.0 1_565 5 Sn1 Te2 Ag1 0.0 5 5 Sn1 Te2 Ag1 180.0 5_655 5 Ag1 Te2 Ag1 90.0 1_565 5 Ag2 Te2 Ag1 90.0 1_554 5_655 Sn1 Te2 Ag1 90.0 . 5_655 Sn2 Te2 Ag1 90.0 . 5_655 Sn1 Te2 Ag1 90.0 1_565 5_655 Sn1 Te2 Ag1 180.0 5 5_655 Sn1 Te2 Ag1 0.0 5_655 5_655 Ag1 Te2 Ag1 90.0 1_565 5_655 Ag1 Te2 Ag1 180.0 5 5_655 Te2 Sn1 Te1 90.0 9 . Te2 Sn1 Te2 90.0 9 . Te1 Sn1 Te2 90.0 . . Te2 Sn1 Te1 90.0 9 1_655 Te1 Sn1 Te1 180.0 . 1_655 Te2 Sn1 Te1 90.0 . 1_655 Te2 Sn1 Te2 90.0 9 1_545 Te1 Sn1 Te2 90.0 . 1_545 Te2 Sn1 Te2 180.0 . 1_545 Te1 Sn1 Te2 90.0 1_655 1_545 Te2 Sn1 Te2 180.0 9 9_554 Te1 Sn1 Te2 90.0 . 9_554 Te2 Sn1 Te2 90.0 . 9_554 Te1 Sn1 Te2 90.0 1_655 9_554 Te2 Sn1 Te2 90.0 1_545 9_554 Te2 Sn2 Te2 90.0 9_565 . Te2 Sn2 Te2 90.0 9_565 1_556 Te2 Sn2 Te2 180.0 . 1_556 Te2 Sn2 Te2 90.0 9_565 5 Te2 Sn2 Te2 90.0 . 5 Te2 Sn2 Te2 90.0 1_556 5 Te2 Sn2 Te2 90.0 9_565 5_655 Te2 Sn2 Te2 90.0 . 5_655 Te2 Sn2 Te2 90.0 1_556 5_655 Te2 Sn2 Te2 180.0 5 5_655 Te2 Sn2 Te2 180.0 9_565 9 Te2 Sn2 Te2 90.0 . 9 Te2 Sn2 Te2 90.0 1_556 9 Te2 Sn2 Te2 90.0 5 9 Te2 Sn2 Te2 90.0 5_655 9 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Te1 Sb1 3.0865(3) 9 Te1 Sn1 3.0865(3) . Te1 Sn1 3.0865(3) 1_455 Te1 Sn1 3.0865(3) 5_545 Te1 Sn1 3.0865(3) 5 Te1 Sn1 3.0865(3) 9_554 Te1 Sn1 3.0865(3) 9 Te1 Ag1 3.0865(3) 1_455 Te1 Ag1 3.0865(3) 5_545 Te1 Ag1 3.0865(3) 5 Te2 Ag2 3.0865(3) 1_554 Te2 Sn1 3.0865(3) . Te2 Sn2 3.0865(3) . Te2 Sn1 3.0865(3) 1_565 Te2 Sn1 3.0865(3) 5 Te2 Sn1 3.0865(3) 5_655 Te2 Ag1 3.0865(3) 1_565 Te2 Ag1 3.0865(3) 5 Te2 Ag1 3.0865(3) 5_655 Sn1 Te2 3.0865(3) 9 Sn1 Te1 3.0865(3) 1_655 Sn1 Te2 3.0865(3) 1_545 Sn1 Te2 3.0865(3) 9_554 Sn2 Te2 3.0865(3) 9_565 Sn2 Te2 3.0865(3) 1_556 Sn2 Te2 3.0865(3) 5 Sn2 Te2 3.0865(3) 5_655 Sn2 Te2 3.0865(3) 9 _journal_paper_doi 10.1021/cm061151p