#------------------------------------------------------------------------------ #$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/16/4001651.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_4001651 loop_ _publ_author_name 'Chung, Duck Young' 'Uher, Ctirad' 'Kanatzidis, Mercouri G.' _publ_section_title ; Sb and Se Substitution in CsBi4Te6: The Semiconductors CsM4Q6(M = Bi, Sb; Q = Te, Se), Cs2Bi10Q15, and CsBi5Q8 ; _journal_issue 10 _journal_name_full 'Chemistry of Materials' _journal_page_first 1854 _journal_volume 24 _journal_year 2012 _chemical_formula_sum 'Bi3.75 Cs0.75 Se3.3 Te2.7' _chemical_formula_weight 1488.45 _chemical_name_systematic ; ? ; _space_group_IT_number 62 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _atom_sites_solution_hydrogens none _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 4 _cell_length_a 24.006(12) _cell_length_b 4.291(2) _cell_length_c 14.258(7) _cell_measurement_temperature 293(2) _cell_volume 1468.7(12) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _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 0.0818 _diffrn_reflns_av_sigmaI/netI 0.0679 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 12086 _diffrn_reflns_theta_full 30.06 _diffrn_reflns_theta_max 30.06 _diffrn_reflns_theta_min 3.33 _exptl_absorpt_coefficient_mu 60.026 _exptl_absorpt_correction_T_max 0.43 _exptl_absorpt_correction_T_min 0.24 _exptl_absorpt_correction_type empirical _exptl_crystal_colour black _exptl_crystal_density_diffrn 6.732 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 2442 _exptl_crystal_size_max 0.032 _exptl_crystal_size_mid 0.016 _exptl_crystal_size_min 0.008 _refine_diff_density_max 3.143 _refine_diff_density_min -3.971 _refine_diff_density_rms 0.701 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.138 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 75 _refine_ls_number_reflns 2292 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.138 _refine_ls_R_factor_all 0.1180 _refine_ls_R_factor_gt 0.0537 _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^)+(0.0390P)^2^+119.6584P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1195 _refine_ls_wR_factor_ref 0.1490 _reflns_number_gt 1424 _reflns_number_total 2292 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cm300490v_si_001.cif _[local]_cod_data_source_block Cs075Bi375Te270Se330 _[local]_cod_cif_authors_sg_H-M Pnma _[local]_cod_chemical_formula_sum_orig 'Bi3.75 Cs0.75 Se3.30 Te2.70' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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_cell_volume 1468.6(12) _cod_database_code 4001651 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z' '-x-1/2, y-1/2, z-1/2' 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 Bi1 Bi 0.07402(6) 0.2500 0.04560(10) 0.0250(4) Uani 1 2 d S Bi2 Bi 0.02710(8) 0.2500 -0.26873(10) 0.0349(4) Uani 1 2 d S Bi3 Bi 0.17471(7) -0.2500 -0.16457(12) 0.0371(4) Uani 1 2 d S Bi4 Bi 0.21316(9) -0.2500 0.16358(16) 0.0363(5) Uani 0.75 2 d SP Cs1 Cs -0.1347(2) 0.2500 -0.4610(3) 0.0778(18) Uani 0.75 2 d SP Te1 Te -0.04852(13) 0.2500 0.0991(2) 0.0215(11) Uani 0.16(3) 2 d SP Se1 Se -0.04852(13) 0.2500 0.0991(2) 0.0215(11) Uani 0.84(3) 2 d SP Te2 Te 0.09463(12) -0.2500 0.1908(2) 0.0243(10) Uani 0.38(3) 2 d SP Se2 Se 0.09463(12) -0.2500 0.1908(2) 0.0243(10) Uani 0.62(3) 2 d SP Te3 Te -0.00150(14) 0.2500 -0.59799(19) 0.0352(11) Uani 0.83(4) 2 d SP Se3 Se -0.00150(14) 0.2500 -0.59799(19) 0.0352(11) Uani 0.17(4) 2 d SP Te4 Te 0.15291(12) 0.2500 -0.3126(2) 0.0312(11) Uani 0.54(3) 2 d SP Se4 Se 0.15291(12) 0.2500 -0.3126(2) 0.0312(11) Uani 0.46(3) 2 d SP Te5 Te 0.19998(11) 0.2500 -0.00568(19) 0.0286(10) Uani 0.78(3) 2 d SP Se5 Se 0.19998(11) 0.2500 -0.00568(19) 0.0286(10) Uani 0.22(3) 2 d SP Se6 Se 0.21195(17) 0.2500 0.2956(3) 0.0375(10) Uani 1 2 d S loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Bi1 0.0229(6) 0.0214(7) 0.0307(7) 0.000 0.0009(5) 0.000 Bi2 0.0535(9) 0.0229(8) 0.0283(7) 0.000 -0.0085(7) 0.000 Bi3 0.0311(8) 0.0319(9) 0.0482(9) 0.000 0.0051(8) 0.000 Bi4 0.0323(10) 0.0361(13) 0.0406(11) 0.000 -0.0019(9) 0.000 Cs1 0.050(3) 0.129(6) 0.055(3) 0.000 0.010(2) 0.000 Te1 0.0181(18) 0.0204(19) 0.0261(18) 0.000 -0.0007(12) 0.000 Se1 0.0181(18) 0.0204(19) 0.0261(18) 0.000 -0.0007(12) 0.000 Te2 0.0210(16) 0.0198(18) 0.0319(18) 0.000 0.0001(11) 0.000 Se2 0.0210(16) 0.0198(18) 0.0319(18) 0.000 0.0001(11) 0.000 Te3 0.057(2) 0.0217(17) 0.0273(15) 0.000 -0.0071(12) 0.000 Se3 0.057(2) 0.0217(17) 0.0273(15) 0.000 -0.0071(12) 0.000 Te4 0.0269(17) 0.0278(19) 0.0389(19) 0.000 -0.0003(13) 0.000 Se4 0.0269(17) 0.0278(19) 0.0389(19) 0.000 -0.0003(13) 0.000 Te5 0.0327(17) 0.0253(17) 0.0278(15) 0.000 0.0031(11) 0.000 Se5 0.0327(17) 0.0253(17) 0.0278(15) 0.000 0.0031(11) 0.000 Se6 0.0224(19) 0.046(3) 0.044(2) 0.000 -0.0081(19) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Se Se -0.0929 2.2259 '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' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Bi Bi -4.1077 10.2566 '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 Te2 Bi1 Se2 90.46(10) . 1_565 Te2 Bi1 Te2 90.46(10) . 1_565 Se2 Bi1 Te2 0.00(9) 1_565 1_565 Te2 Bi1 Te1 89.22(8) . . Se2 Bi1 Te1 89.22(8) 1_565 . Te2 Bi1 Te1 89.22(8) 1_565 . Te2 Bi1 Se1 89.83(7) . 5 Se2 Bi1 Se1 177.80(9) 1_565 5 Te2 Bi1 Se1 177.80(9) 1_565 5 Te1 Bi1 Se1 88.60(8) . 5 Te2 Bi1 Te1 89.83(7) . 5 Se2 Bi1 Te1 177.80(9) 1_565 5 Te2 Bi1 Te1 177.80(9) 1_565 5 Te1 Bi1 Te1 88.60(8) . 5 Se1 Bi1 Te1 0.00(14) 5 5 Te2 Bi1 Se1 177.80(9) . 5_565 Se2 Bi1 Se1 89.83(7) 1_565 5_565 Te2 Bi1 Se1 89.83(7) 1_565 5_565 Te1 Bi1 Se1 88.60(8) . 5_565 Se1 Bi1 Se1 89.80(10) 5 5_565 Te1 Bi1 Se1 89.80(10) 5 5_565 Te2 Bi1 Te1 177.80(9) . 5_565 Se2 Bi1 Te1 89.83(7) 1_565 5_565 Te2 Bi1 Te1 89.83(7) 1_565 5_565 Te1 Bi1 Te1 88.60(8) . 5_565 Se1 Bi1 Te1 89.80(10) 5 5_565 Te1 Bi1 Te1 89.80(10) 5 5_565 Se1 Bi1 Te1 0.00(14) 5_565 5_565 Te2 Bi1 Te5 90.10(7) . . Se2 Bi1 Te5 90.11(7) 1_565 . Te2 Bi1 Te5 90.11(7) 1_565 . Te1 Bi1 Te5 179.05(9) . . Se1 Bi1 Te5 92.07(8) 5 . Te1 Bi1 Te5 92.07(8) 5 . Se1 Bi1 Te5 92.07(8) 5_565 . Te1 Bi1 Te5 92.07(8) 5_565 . Se3 Bi2 Te3 0.00(8) 5_554 5_554 Se3 Bi2 Se3 94.10(9) 5_554 5_564 Te3 Bi2 Se3 94.10(9) 5_554 5_564 Se3 Bi2 Te3 94.10(9) 5_554 5_564 Te3 Bi2 Te3 94.10(9) 5_554 5_564 Se3 Bi2 Te3 0.00(14) 5_564 5_564 Se3 Bi2 Te4 94.24(9) 5_554 . Te3 Bi2 Te4 94.24(9) 5_554 . Se3 Bi2 Te4 94.24(9) 5_564 . Te3 Bi2 Te4 94.24(9) 5_564 . Se3 Bi2 Te2 91.97(9) 5_554 5 Te3 Bi2 Te2 91.97(9) 5_554 5 Se3 Bi2 Te2 91.97(9) 5_564 5 Te3 Bi2 Te2 91.97(9) 5_564 5 Te4 Bi2 Te2 170.87(10) . 5 Se3 Bi2 Se2 91.97(9) 5_554 5 Te3 Bi2 Se2 91.97(9) 5_554 5 Se3 Bi2 Se2 91.97(9) 5_564 5 Te3 Bi2 Se2 91.97(9) 5_564 5 Te4 Bi2 Se2 170.87(10) . 5 Te2 Bi2 Se2 0.00(11) 5 5 Se3 Bi2 Te1 172.57(8) 5_554 5_565 Te3 Bi2 Te1 172.57(8) 5_554 5_565 Se3 Bi2 Te1 91.84(6) 5_564 5_565 Te3 Bi2 Te1 91.84(6) 5_564 5_565 Te4 Bi2 Te1 89.77(8) . 5_565 Te2 Bi2 Te1 83.35(8) 5 5_565 Se2 Bi2 Te1 83.35(8) 5 5_565 Se3 Bi2 Te1 91.84(6) 5_554 5 Te3 Bi2 Te1 91.84(6) 5_554 5 Se3 Bi2 Te1 172.57(8) 5_564 5 Te3 Bi2 Te1 172.57(8) 5_564 5 Te4 Bi2 Te1 89.77(8) . 5 Te2 Bi2 Te1 83.35(8) 5 5 Se2 Bi2 Te1 83.35(8) 5 5 Te1 Bi2 Te1 81.90(9) 5_565 5 Se6 Bi3 Te4 91.52(10) 2_554 . Se6 Bi3 Se4 91.52(10) 2_554 1_545 Te4 Bi3 Se4 89.24(10) . 1_545 Se6 Bi3 Te4 91.52(10) 2_554 1_545 Te4 Bi3 Te4 89.24(10) . 1_545 Se4 Bi3 Te4 0.00(9) 1_545 1_545 Se6 Bi3 Te1 174.68(12) 2_554 5 Te4 Bi3 Te1 92.27(8) . 5 Se4 Bi3 Te1 92.27(8) 1_545 5 Te4 Bi3 Te1 92.27(8) 1_545 5 Se6 Bi3 Se1 174.68(12) 2_554 5 Te4 Bi3 Se1 92.27(8) . 5 Se4 Bi3 Se1 92.27(8) 1_545 5 Te4 Bi3 Se1 92.27(8) 1_545 5 Te1 Bi3 Se1 0.00(11) 5 5 Se6 Bi3 Te5 87.64(10) 2_554 . Te4 Bi3 Te5 92.93(7) . . Se4 Bi3 Te5 177.70(7) 1_545 . Te4 Bi3 Te5 177.70(7) 1_545 . Te1 Bi3 Te5 88.43(7) 5 . Se1 Bi3 Te5 88.43(7) 5 . Se6 Bi3 Te5 87.65(10) 2_554 1_545 Te4 Bi3 Te5 177.70(7) . 1_545 Se4 Bi3 Te5 92.93(7) 1_545 1_545 Te4 Bi3 Te5 92.93(7) 1_545 1_545 Te1 Bi3 Te5 88.43(7) 5 1_545 Se1 Bi3 Te5 88.43(7) 5 1_545 Te5 Bi3 Te5 84.90(9) . 1_545 Se6 Bi3 Se5 87.65(10) 2_554 1_545 Te4 Bi3 Se5 177.70(7) . 1_545 Se4 Bi3 Se5 92.93(7) 1_545 1_545 Te4 Bi3 Se5 92.93(7) 1_545 1_545 Te1 Bi3 Se5 88.43(7) 5 1_545 Se1 Bi3 Se5 88.43(7) 5 1_545 Te5 Bi3 Se5 84.90(9) . 1_545 Te5 Bi3 Se5 0.00(9) 1_545 1_545 Se6 Bi4 Se6 97.48(16) 1_545 . Se6 Bi4 Te2 84.31(10) 1_545 . Se6 Bi4 Te2 84.31(10) . . Se6 Bi4 Se4 86.60(10) 1_545 2 Se6 Bi4 Se4 86.60(10) . 2 Te2 Bi4 Se4 166.20(12) . 2 Se6 Bi4 Te4 86.60(10) 1_545 2 Se6 Bi4 Te4 86.60(10) . 2 Te2 Bi4 Te4 166.20(12) . 2 Se4 Bi4 Te4 0.00(11) 2 2 Se6 Bi4 Se5 89.57(9) 1_545 1_545 Se6 Bi4 Se5 170.59(10) . 1_545 Te2 Bi4 Se5 90.22(8) . 1_545 Se4 Bi4 Se5 100.09(8) 2 1_545 Te4 Bi4 Se5 100.09(8) 2 1_545 Se6 Bi4 Te5 89.57(9) 1_545 1_545 Se6 Bi4 Te5 170.59(10) . 1_545 Te2 Bi4 Te5 90.22(8) . 1_545 Se4 Bi4 Te5 100.09(8) 2 1_545 Te4 Bi4 Te5 100.09(8) 2 1_545 Se5 Bi4 Te5 0.00(6) 1_545 1_545 Se6 Bi4 Te5 170.59(10) 1_545 . Se6 Bi4 Te5 89.57(9) . . Te2 Bi4 Te5 90.22(8) . . Se4 Bi4 Te5 100.09(8) 2 . Te4 Bi4 Te5 100.09(8) 2 . Se5 Bi4 Te5 82.79(9) 1_545 . Te5 Bi4 Te5 82.79(9) 1_545 . Se6 Bi4 Cs1 52.65(9) 1_545 5 Se6 Bi4 Cs1 52.65(9) . 5 Te2 Bi4 Cs1 58.28(10) . 5 Se4 Bi4 Cs1 107.92(10) 2 5 Te4 Bi4 Cs1 107.92(10) 2 5 Se5 Bi4 Cs1 129.80(7) 1_545 5 Te5 Bi4 Cs1 129.80(7) 1_545 5 Te5 Bi4 Cs1 129.80(7) . 5 Se6 Cs1 Se6 71.12(12) 5_565 5 Se6 Cs1 Te3 139.69(10) 5_565 . Se6 Cs1 Te3 139.69(10) 5 . Se6 Cs1 Se4 142.41(16) 5_565 5_554 Se6 Cs1 Se4 98.79(9) 5 5_554 Te3 Cs1 Se4 70.38(10) . 5_554 Se6 Cs1 Te4 142.41(16) 5_565 5_554 Se6 Cs1 Te4 98.79(9) 5 5_554 Te3 Cs1 Te4 70.38(10) . 5_554 Se4 Cs1 Te4 0.00(5) 5_554 5_554 Se6 Cs1 Se4 98.79(9) 5_565 5_564 Se6 Cs1 Se4 142.41(16) 5 5_564 Te3 Cs1 Se4 70.38(10) . 5_564 Se4 Cs1 Se4 66.72(10) 5_554 5_564 Te4 Cs1 Se4 66.72(10) 5_554 5_564 Se6 Cs1 Te4 98.79(9) 5_565 5_564 Se6 Cs1 Te4 142.41(16) 5 5_564 Te3 Cs1 Te4 70.38(10) . 5_564 Se4 Cs1 Te4 66.72(10) 5_554 5_564 Te4 Cs1 Te4 66.72(10) 5_554 5_564 Se4 Cs1 Te4 0.0 5_564 5_564 Se6 Cs1 Se2 60.09(10) 5_565 5 Se6 Cs1 Se2 60.09(10) 5 5 Te3 Cs1 Se2 107.43(14) . 5 Se4 Cs1 Se2 146.12(6) 5_554 5 Te4 Cs1 Se2 146.12(6) 5_554 5 Se4 Cs1 Se2 146.12(6) 5_564 5 Te4 Cs1 Se2 146.12(6) 5_564 5 Se6 Cs1 Te2 60.09(10) 5_565 5 Se6 Cs1 Te2 60.09(10) 5 5 Te3 Cs1 Te2 107.43(14) . 5 Se4 Cs1 Te2 146.12(6) 5_554 5 Te4 Cs1 Te2 146.12(6) 5_554 5 Se4 Cs1 Te2 146.12(6) 5_564 5 Te4 Cs1 Te2 146.12(6) 5_564 5 Se2 Cs1 Te2 0.00(8) 5 5 Se6 Cs1 Se5 64.95(10) 5_565 6 Se6 Cs1 Se5 64.95(10) 5 6 Te3 Cs1 Se5 141.74(15) . 6 Se4 Cs1 Se5 77.88(10) 5_554 6 Te4 Cs1 Se5 77.88(10) 5_554 6 Se4 Cs1 Se5 77.88(10) 5_564 6 Te4 Cs1 Se5 77.88(10) 5_564 6 Se2 Cs1 Se5 110.84(12) 5 6 Te2 Cs1 Se5 110.84(12) 5 6 Se6 Cs1 Te5 64.95(10) 5_565 6 Se6 Cs1 Te5 64.95(10) 5 6 Te3 Cs1 Te5 141.74(15) . 6 Se4 Cs1 Te5 77.88(10) 5_554 6 Te4 Cs1 Te5 77.88(10) 5_554 6 Se4 Cs1 Te5 77.88(10) 5_564 6 Te4 Cs1 Te5 77.88(10) 5_564 6 Se2 Cs1 Te5 110.84(12) 5 6 Te2 Cs1 Te5 110.84(12) 5 6 Se5 Cs1 Te5 0.00(8) 6 6 Bi1 Te1 Bi1 91.40(8) . 5 Bi1 Te1 Bi1 91.40(8) . 5_565 Bi1 Te1 Bi1 89.80(10) 5 5_565 Bi1 Te1 Bi3 177.43(12) . 5 Bi1 Te1 Bi3 90.42(8) 5 5 Bi1 Te1 Bi3 90.42(8) 5_565 5 Bi1 Te1 Bi2 91.92(8) . 5_565 Bi1 Te1 Bi2 174.85(10) 5 5_565 Bi1 Te1 Bi2 94.05(5) 5_565 5_565 Bi3 Te1 Bi2 86.14(8) 5 5_565 Bi1 Te1 Bi2 91.92(8) . 5 Bi1 Te1 Bi2 94.05(5) 5 5 Bi1 Te1 Bi2 174.85(10) 5_565 5 Bi3 Te1 Bi2 86.14(8) 5 5 Bi2 Te1 Bi2 81.91(9) 5_565 5 Bi4 Te2 Bi1 94.00(8) . . Bi4 Te2 Bi1 94.00(8) . 1_545 Bi1 Te2 Bi1 90.46(10) . 1_545 Bi4 Te2 Bi2 166.94(13) . 5 Bi1 Te2 Bi2 95.19(8) . 5 Bi1 Te2 Bi2 95.19(8) 1_545 5 Bi4 Te2 Cs1 83.76(11) . 5 Bi1 Te2 Cs1 134.77(5) . 5 Bi1 Te2 Cs1 134.77(5) 1_545 5 Bi2 Te2 Cs1 83.18(10) 5 5 Bi2 Te3 Bi2 94.10(9) 5_554 5_564 Bi2 Te3 Cs1 99.16(10) 5_554 . Bi2 Te3 Cs1 99.16(10) 5_564 . Bi2 Te3 Cs1 134.45(12) 5_554 5_564 Bi2 Te3 Cs1 85.13(8) 5_564 5_564 Cs1 Te3 Cs1 126.00(9) . 5_564 Bi2 Te3 Cs1 85.13(8) 5_554 5_554 Bi2 Te3 Cs1 134.45(12) 5_564 5_554 Cs1 Te3 Cs1 126.00(9) . 5_554 Cs1 Te3 Cs1 64.88(10) 5_564 5_554 Bi3 Te4 Bi3 89.24(10) 1_565 . Bi3 Te4 Bi2 91.59(8) 1_565 . Bi3 Te4 Bi2 91.59(8) . . Bi3 Te4 Bi4 84.39(8) 1_565 2_554 Bi3 Te4 Bi4 84.39(8) . 2_554 Bi2 Te4 Bi4 174.35(12) . 2_554 Bi3 Te4 Cs1 167.76(9) 1_565 5_554 Bi3 Te4 Cs1 101.82(6) . 5_554 Bi2 Te4 Cs1 93.31(10) . 5_554 Bi4 Te4 Cs1 91.41(10) 2_554 5_554 Bi3 Te4 Cs1 101.82(6) 1_565 5_564 Bi3 Te4 Cs1 167.76(9) . 5_564 Bi2 Te4 Cs1 93.31(10) . 5_564 Bi4 Te4 Cs1 91.41(10) 2_554 5_564 Cs1 Te4 Cs1 66.72(10) 5_554 5_564 Bi1 Te5 Bi3 88.97(7) . . Bi1 Te5 Bi3 88.97(7) . 1_565 Bi3 Te5 Bi3 84.90(9) . 1_565 Bi1 Te5 Bi4 85.41(7) . . Bi3 Te5 Bi4 95.88(5) . . Bi3 Te5 Bi4 174.31(11) 1_565 . Bi1 Te5 Bi4 85.41(7) . 1_565 Bi3 Te5 Bi4 174.31(11) . 1_565 Bi3 Te5 Bi4 95.88(5) 1_565 1_565 Bi4 Te5 Bi4 82.79(9) . 1_565 Bi1 Te5 Cs1 173.24(12) . 6_655 Bi3 Te5 Cs1 96.01(8) . 6_655 Bi3 Te5 Cs1 96.01(8) 1_565 6_655 Bi4 Te5 Cs1 89.52(8) . 6_655 Bi4 Te5 Cs1 89.52(8) 1_565 6_655 Bi3 Se6 Bi4 97.17(12) 2 1_565 Bi3 Se6 Bi4 97.17(12) 2 . Bi4 Se6 Bi4 97.48(16) 1_565 . Bi3 Se6 Cs1 111.20(13) 2 5_565 Bi4 Se6 Cs1 89.40(8) 1_565 5_565 Bi4 Se6 Cs1 149.75(16) . 5_565 Bi3 Se6 Cs1 111.20(13) 2 5 Bi4 Se6 Cs1 149.76(16) 1_565 5 Bi4 Se6 Cs1 89.40(8) . 5 Cs1 Se6 Cs1 71.13(12) 5_565 5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Bi1 Te2 3.022(3) . Bi1 Se2 3.022(3) 1_565 Bi1 Te2 3.022(3) 1_565 Bi1 Te1 3.039(4) . Bi1 Se1 3.039(3) 5 Bi1 Te1 3.039(3) 5 Bi1 Se1 3.039(3) 5_565 Bi1 Te1 3.039(3) 5_565 Bi1 Te5 3.111(3) . Bi2 Se3 2.931(2) 5_554 Bi2 Te3 2.931(2) 5_554 Bi2 Se3 2.931(2) 5_564 Bi2 Te3 2.931(2) 5_564 Bi2 Te4 3.084(4) . Bi2 Te2 3.127(4) 5 Bi2 Se2 3.127(4) 5 Bi2 Te1 3.273(3) 5_565 Bi2 Te1 3.273(3) 5 Bi3 Se6 2.779(5) 2_554 Bi3 Te4 3.054(3) . Bi3 Se4 3.054(3) 1_545 Bi3 Te4 3.054(3) 1_545 Bi3 Te1 3.170(4) 5 Bi3 Se1 3.170(4) 5 Bi3 Te5 3.179(3) . Bi3 Te5 3.179(3) 1_545 Bi3 Se5 3.179(3) 1_545 Bi4 Se6 2.854(4) 1_545 Bi4 Se6 2.854(4) . Bi4 Te2 2.872(4) . Bi4 Se4 3.233(4) 2 Bi4 Te4 3.233(4) 2 Bi4 Se5 3.244(3) 1_545 Bi4 Te5 3.244(3) 1_545 Bi4 Te5 3.244(3) . Bi4 Cs1 4.640(6) 5 Cs1 Se6 3.689(5) 5_565 Cs1 Se6 3.689(5) 5 Cs1 Te3 3.746(6) . Cs1 Se4 3.901(5) 5_554 Cs1 Te4 3.901(5) 5_554 Cs1 Se4 3.901(5) 5_564 Cs1 Te4 3.901(5) 5_564 Cs1 Se2 3.970(6) 5 Cs1 Te2 3.970(6) 5 Cs1 Se5 3.998(6) 6 Cs1 Te5 3.998(6) 6 Te1 Bi1 3.039(3) 5 Te1 Bi1 3.039(3) 5_565 Te1 Bi3 3.170(4) 5 Te1 Bi2 3.273(3) 5_565 Te1 Bi2 3.273(3) 5 Te2 Bi1 3.022(3) 1_545 Te2 Bi2 3.127(4) 5 Te2 Cs1 3.970(6) 5 Te3 Bi2 2.931(2) 5_554 Te3 Bi2 2.931(2) 5_564 Te3 Cs1 3.999(5) 5_564 Te3 Cs1 3.999(5) 5_554 Te4 Bi3 3.054(3) 1_565 Te4 Bi4 3.233(4) 2_554 Te4 Cs1 3.901(5) 5_554 Te4 Cs1 3.901(5) 5_564 Te5 Bi3 3.179(3) 1_565 Te5 Bi4 3.244(3) 1_565 Te5 Cs1 3.998(6) 6_655 Se6 Bi3 2.780(5) 2 Se6 Bi4 2.854(4) 1_565 Se6 Cs1 3.689(5) 5_565 Se6 Cs1 3.689(5) 5 _journal_paper_doi 10.1021/cm300490v