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[求助]
Bi2Se3，Bi2Te3晶体结构 已有3人参与
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| 各位大神，求Bi2Se3，Bi2Te3晶体结构（晶格常数空间群及原子坐标） |
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2楼2020-04-25 19:08:04
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#======================================================================= # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac ? _chemical_formula_sum 'Bi2.024 Se2.976' _chemical_formula_weight 657.96 _chemical_melting_point ? _chemical_compound_source ? _chemical_absolute_configuration . #======================================================================= # 6. POWDER SPECIMEN AND CRYSTAL DATA _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 m' _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_Int_Tables_number 166 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 y,x,-z 5 x-y,-y,-z 6 -x,-x+y,-z 7 -x,-y,-z 8 y,-x+y,-z 9 x-y,x,-z 10 -y,-x,z 11 -x+y,y,z 12 x,x-y,z 13 x+2/3,y+1/3,z+1/3 14 -y+2/3,x-y+1/3,z+1/3 15 -x+y+2/3,-x+1/3,z+1/3 16 y+2/3,x+1/3,-z+1/3 17 x-y+2/3,-y+1/3,-z+1/3 18 -x+2/3,-x+y+1/3,-z+1/3 19 -x+2/3,-y+1/3,-z+1/3 20 y+2/3,-x+y+1/3,-z+1/3 21 x-y+2/3,x+1/3,-z+1/3 22 -y+2/3,-x+1/3,z+1/3 23 -x+y+2/3,y+1/3,z+1/3 24 x+2/3,x-y+1/3,z+1/3 25 x+1/3,y+2/3,z+2/3 26 -y+1/3,x-y+2/3,z+2/3 27 -x+y+1/3,-x+2/3,z+2/3 28 y+1/3,x+2/3,-z+2/3 29 x-y+1/3,-y+2/3,-z+2/3 30 -x+1/3,-x+y+2/3,-z+2/3 31 -x+1/3,-y+2/3,-z+2/3 32 y+1/3,-x+y+2/3,-z+2/3 33 x-y+1/3,x+2/3,-z+2/3 34 -y+1/3,-x+2/3,z+2/3 35 -x+y+1/3,y+2/3,z+2/3 36 x+1/3,x-y+2/3,z+2/3 _cell_length_a 4.14070(3) _cell_length_b 4.14070(3) _cell_length_c 28.6564(6) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 425.500(11) _cell_formula_units_Z 3 _cell_measurement_temperature 293 _cell_special_details ; ? ; _exptl_crystal_density_diffrn 7.7032 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_F_000 810 _pd_spec_size_axial ? _pd_spec_size_equat ? _pd_spec_size_thick ? _pd_spec_mounting ? _pd_spec_mount_mode ? _pd_spec_shape ? _pd_char_particle_morphology ? _pd_char_colour ? _pd_prep_cool_rate ? _pd_prep_pressure ? _pd_prep_temperature ? _exptl_absorpt_coefficient_mu 142.785 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist ? ? ? ? #======================================================================= # 7. EXPERIMENTAL DATA _exptl_special_details ? _pd_instr_location ; ? ; _pd_calibration_special_details ; ? ; _diffrn_ambient_temperature 293 _diffrn_source ? _diffrn_source_target ? _diffrn_source_type ? _diffrn_radiation_type 'CuKa' _diffrn_radiation_wavelength 1.54059 _diffrn_radiation_monochromator ? _diffrn_measurement_device 'Huber' _diffrn_measurement_device_type 'G670' _diffrn_detector ? _diffrn_detector_type ? _pd_meas_scan_method ? _pd_meas_special_details ; ? ; _pd_meas_number_of_points 9600 _pd_meas_2theta_range_min 4.003 _pd_meas_2theta_range_max 99.992 _pd_meas_2theta_range_inc ? _diffrn_radiation_probe X-ray #======================================================================= # 8. REFINEMENT DATA _pd_proc_ls_special_details ; ? ; _pd_proc_ls_profile_function 'Pseudo-Voigt' _pd_proc_ls_background_function '10 Legendre polynoms' _pd_proc_ls_pref_orient_corr 'March & Dollase' _pd_proc_ls_prof_R_factor 0.0313 _pd_proc_ls_prof_wR_factor 0.0470 _pd_proc_ls_prof_wR_expected 0.0039 _refine_special_details ; ? ; _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_gt 0.0596 _refine_ls_R_factor_all 0.0437 _refine_ls_wR_factor_all 0.0596 _refine_ls_goodness_of_fit_all 12.06 _refine_ls_restrained_S_gt ? _refine_ls_restrained_S_all ? _refine_ls_number_parameters 20 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details ? _refine_ls_hydrogen_treatment ? _refine_ls_shift/su_max 0.2344 _refine_ls_shift/su_mean 0.0609 _refine_diff_density_max 2.73 _refine_diff_density_min -2.39 _refine_ls_extinction_method ? _refine_ls_extinction_coef ? _refine_ls_extinction_expression ? _pd_proc_2theta_range_min 4.003 _pd_proc_2theta_range_max 99.992 _pd_proc_2theta_range_inc ? _pd_proc_wavelength ? _pd_block_diffractogram_id ? _pd_proc_info_excluded_regions ? _pd_proc_info_data_reduction ? loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Bi -4.0163 9.1188 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Se -0.7772 1.1687 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement ? _computing_molecular_graphics ? _computing_publication_material ? loop_ _restr_distance_atom_site_label_1 _restr_distance_site_symmetry_1 _restr_distance_atom_site_label_2 _restr_distance_site_symmetry_2 _restr_distance_target _restr_distance_target_weight_param ? ? ? ? ? ? loop_ _restr_angle_atom_site_label_1 _restr_angle_site_symmetry_1 _restr_angle_atom_site_label_2 _restr_angle_site_symmetry_2 _restr_angle_atom_site_label_3 _restr_angle_site_symmetry_3 _restr_angle_target _restr_angle_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_torsion_atom_site_label_1 _restr_torsion_site_symmetry_1 _restr_torsion_atom_site_label_2 _restr_torsion_site_symmetry_2 _restr_torsion_atom_site_label_3 _restr_torsion_site_symmetry_3 _restr_torsion_atom_site_label_4 _restr_torsion_site_symmetry_4 _restr_torsion_angle_target _restr_torsion_weight_param ? ? ? ? ? ? ? ? ? ? loop_ _restr_equal_distance_atom_site_label_1 _restr_equal_distance_site_symmetry_1 _restr_equal_distance_atom_site_label_2 _restr_equal_distance_site_symmetry_2 _restr_equal_distance_class_class_id _restr_equal_distance_class_target_weight_param ? ? ? ? ? ? loop_ _restr_equal_angle_atom_site_label_1 _restr_equal_angle_site_symmetry_1 _restr_equal_angle_atom_site_label_2 _restr_equal_angle_site_symmetry_2 _restr_equal_angle_atom_site_label_3 _restr_equal_angle_site_symmetry_3 _restr_equal_angle_class_class_id _restr_equal_angle_class_target_weight_param ? ? ? ? ? ? ? ? loop_ _restr_equal_torsion_atom_site_label_1 _restr_equal_torsion_site_symmetry_1 _restr_equal_torsion_atom_site_label_2 _restr_equal_torsion_site_symmetry_2 _restr_equal_torsion_atom_site_label_3 _restr_equal_torsion_site_symmetry_3 _restr_equal_torsion_atom_site_label_4 _restr_equal_torsion_site_symmetry_4 _restr_equal_torsion_class_class_id _restr_equal_torsion_class_target_weight_param ? ? ? ? ? ? ? ? ? ? #======================================================================= # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi1 Bi 0 0 0.40052(4) Uani 0.0112(4) 6 1 d . . . Se1 Se 0 0 0 Uani 0.0192(9) 3 1 d . . . Se2 Se 0 0 0.21014(7) Uani 0.0192(9) 6 0.988(2) d . . . Bi3 Bi 0 0 0.21014(7) Uani 0.0192 6 0.012(2) d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Bi1 Bi 0.0034(3) 0.0034(3) 0.0267(9) 0.00168(17) 0 0 Se1 Se 0.0044(6) 0.0044(6) 0.049(2) 0.0022(3) 0 0 Se2 Se 0.0044(6) 0.0044(6) 0.049(2) 0.0022(3) 0 0 Bi3 Bi 0.00436 0.00436 0.048738 0.00218 0 0 loop_ _jana_atom_site_ADP_C_label _jana_atom_site_ADP_C_type_symbol _jana_atom_site_ADP_C_111 _jana_atom_site_ADP_C_112 _jana_atom_site_ADP_C_113 _jana_atom_site_ADP_C_122 _jana_atom_site_ADP_C_123 _jana_atom_site_ADP_C_133 _jana_atom_site_ADP_C_222 _jana_atom_site_ADP_C_223 _jana_atom_site_ADP_C_233 _jana_atom_site_ADP_C_333 ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_D_label _jana_atom_site_ADP_D_type_symbol _jana_atom_site_ADP_D_1111 _jana_atom_site_ADP_D_1112 _jana_atom_site_ADP_D_1113 _jana_atom_site_ADP_D_1122 _jana_atom_site_ADP_D_1123 _jana_atom_site_ADP_D_1133 _jana_atom_site_ADP_D_1222 _jana_atom_site_ADP_D_1223 _jana_atom_site_ADP_D_1233 _jana_atom_site_ADP_D_1333 _jana_atom_site_ADP_D_2222 _jana_atom_site_ADP_D_2223 _jana_atom_site_ADP_D_2233 _jana_atom_site_ADP_D_2333 _jana_atom_site_ADP_D_3333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_E_label _jana_atom_site_ADP_E_type_symbol _jana_atom_site_ADP_E_11111 _jana_atom_site_ADP_E_11112 _jana_atom_site_ADP_E_11113 _jana_atom_site_ADP_E_11122 _jana_atom_site_ADP_E_11123 _jana_atom_site_ADP_E_11133 _jana_atom_site_ADP_E_11222 _jana_atom_site_ADP_E_11223 _jana_atom_site_ADP_E_11233 _jana_atom_site_ADP_E_11333 _jana_atom_site_ADP_E_12222 _jana_atom_site_ADP_E_12223 _jana_atom_site_ADP_E_12233 _jana_atom_site_ADP_E_12333 _jana_atom_site_ADP_E_13333 _jana_atom_site_ADP_E_22222 _jana_atom_site_ADP_E_22223 _jana_atom_site_ADP_E_22233 _jana_atom_site_ADP_E_22333 _jana_atom_site_ADP_E_23333 _jana_atom_site_ADP_E_33333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? loop_ _jana_atom_site_ADP_F_label _jana_atom_site_ADP_F_type_symbol _jana_atom_site_ADP_F_111111 _jana_atom_site_ADP_F_111112 _jana_atom_site_ADP_F_111113 _jana_atom_site_ADP_F_111122 _jana_atom_site_ADP_F_111123 _jana_atom_site_ADP_F_111133 _jana_atom_site_ADP_F_111222 _jana_atom_site_ADP_F_111223 _jana_atom_site_ADP_F_111233 _jana_atom_site_ADP_F_111333 _jana_atom_site_ADP_F_112222 _jana_atom_site_ADP_F_112223 _jana_atom_site_ADP_F_112233 _jana_atom_site_ADP_F_112333 _jana_atom_site_ADP_F_113333 _jana_atom_site_ADP_F_122222 _jana_atom_site_ADP_F_122223 _jana_atom_site_ADP_F_122233 _jana_atom_site_ADP_F_122333 _jana_atom_site_ADP_F_123333 _jana_atom_site_ADP_F_133333 _jana_atom_site_ADP_F_222222 _jana_atom_site_ADP_F_222223 _jana_atom_site_ADP_F_222233 _jana_atom_site_ADP_F_222333 _jana_atom_site_ADP_F_223333 _jana_atom_site_ADP_F_233333 _jana_atom_site_ADP_F_333333 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? #======================================================================= # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Bi1 Se2 . 28_445 2.8793(12) ? Bi1 Se2 . 28_545 2.8793(12) ? Bi1 Se2 . 28_555 2.8793(12) ? Bi1 Bi3 . 28_445 2.8793(12) ? Bi1 Bi3 . 28_545 2.8793(12) ? Bi1 Bi3 . 28_555 2.8793(12) ? Se2 Bi3 . . 0 ? Bi3 Bi3 . 16_445 3.4530(19) ? Bi3 Bi3 . 16_455 3.4530(19) ? Bi3 Bi3 . 16_555 3.4530(19) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Se2 Bi1 Se2 28_445 . 28_545 91.95(4) ? Se2 Bi1 Se2 28_445 . 28_555 91.95(4) ? Se2 Bi1 Bi3 28_445 . 28_445 0.0(5) ? Se2 Bi1 Bi3 28_445 . 28_545 91.95(4) ? Se2 Bi1 Bi3 28_445 . 28_555 91.95(4) ? Se2 Bi1 Se2 28_545 . 28_555 91.95(4) ? Se2 Bi1 Bi3 28_545 . 28_445 91.95(4) ? Se2 Bi1 Bi3 28_545 . 28_545 0.0(5) ? Se2 Bi1 Bi3 28_545 . 28_555 91.95(4) ? Se2 Bi1 Bi3 28_555 . 28_445 91.95(4) ? Se2 Bi1 Bi3 28_555 . 28_545 91.95(4) ? Se2 Bi1 Bi3 28_555 . 28_555 0.0(5) ? Bi3 Bi1 Bi3 28_445 . 28_545 91.95(4) ? Bi3 Bi1 Bi3 28_445 . 28_555 91.95(4) ? Bi3 Bi1 Bi3 28_545 . 28_555 91.95(4) ? Bi1 Se2 Bi1 28_445 . 28_545 91.95(5) ? Bi1 Se2 Bi1 28_445 . 28_555 91.95(5) ? Bi1 Se2 Bi3 28_445 . . 0 ? Bi1 Se2 Bi1 28_545 . 28_555 91.95(5) ? Bi1 Se2 Bi3 28_545 . . 0 ? Bi1 Se2 Bi3 28_555 . . 0 ? Bi1 Bi3 Bi1 28_445 . 28_545 91.95(5) ? Bi1 Bi3 Bi1 28_445 . 28_555 91.95(5) ? Bi1 Bi3 Se2 28_445 . . 0 ? Bi1 Bi3 Bi3 28_445 . 16_445 96.59(2) ? Bi1 Bi3 Bi3 28_445 . 16_455 96.59(2) ? Bi1 Bi3 Bi3 28_445 . 16_555 167.69(6) ? Bi1 Bi3 Bi1 28_545 . 28_555 91.95(5) ? Bi1 Bi3 Se2 28_545 . . 0 ? Bi1 Bi3 Bi3 28_545 . 16_445 96.59(2) ? Bi1 Bi3 Bi3 28_545 . 16_455 167.69(6) ? Bi1 Bi3 Bi3 28_545 . 16_555 96.59(2) ? Bi1 Bi3 Se2 28_555 . . 0 ? Bi1 Bi3 Bi3 28_555 . 16_445 167.69(6) ? Bi1 Bi3 Bi3 28_555 . 16_455 96.59(2) ? Bi1 Bi3 Bi3 28_555 . 16_555 96.59(2) ? Se2 Bi3 Bi3 . . 16_445 0 ? Se2 Bi3 Bi3 . . 16_455 0 ? Se2 Bi3 Bi3 . . 16_555 0 ? Bi3 Bi3 Bi3 16_445 . 16_455 73.68(4) ? Bi3 Bi3 Bi3 16_445 . 16_555 73.68(4) ? Bi3 Bi3 Bi3 16_455 . 16_555 73.68(4) ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? |
6楼2022-04-15 18:40:03
千载谁堪伯仲
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7楼2022-04-19 23:03:29