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hdb230039银虫 (小有名气)
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[交流]
【请教】请教Bi2Te3的晶体结构
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| 如题，要详细的，各种原子所在的相对位置，请各位大虾不吝赐教！谢谢！ |
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w6y8d0
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hdb230039(金币+2):谢谢参与
hdb230039(金币+3):谢谢！ 2010-03-11 08:52
hdb230039(金币+2):谢谢参与
hdb230039(金币+3):谢谢！ 2010-03-11 08:52
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data_158366-ICSD _database_code_ICSD 158366 _audit_creation_date 2008-02-01 _chemical_name_systematic 'Dibismuth telluride' _chemical_formula_structural 'Bi2 Te3' _chemical_formula_sum 'Bi2 Te3' _publ_section_title 'Bi2 Te3' loop_ _citation_id _citation_journal_abbrev _citation_year _citation_journal_volume _citation_page_first _citation_page_last _citation_journal_id_ASTM primary 'Materials Research Bulletin' 2007 42 1986 1994 MRBUAC loop_ _publ_author_name Adam, A. _cell_length_a 4.3849 _cell_length_b 4.3849 _cell_length_c 30.4971 _cell_angle_alpha 90. _cell_angle_beta 90. _cell_angle_gamma 120. _cell_volume 507.8208 _cell_formula_units_Z 3.000 _symmetry_space_group_name_H-M 'R -3 m' _symmetry_Int_Tables_number 166 _refine_ls_R_factor_all 0.0749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x-y, -y, -z' 2 '-x, -x+y, -z' 3 'y, x, -z' 4 'x-y, x, -z' 5 'y, -x+y, -z' 6 '-x, -y, -z' 7 '-x+y, y, z' 8 'x, x-y, z' 9 '-y, -x, z' 10 '-x+y, -x, z' 11 '-y, x-y, z' 12 'x, y, z' 13 'x-y+2/3, -y+1/3, -z+1/3' 14 '-x+2/3, -x+y+1/3, -z+1/3' 15 'y+2/3, x+1/3, -z+1/3' 16 'x-y+2/3, x+1/3, -z+1/3' 17 'y+2/3, -x+y+1/3, -z+1/3' 18 '-x+2/3, -y+1/3, -z+1/3' 19 '-x+y+2/3, y+1/3, z+1/3' 20 'x+2/3, x-y+1/3, z+1/3' 21 '-y+2/3, -x+1/3, z+1/3' 22 '-x+y+2/3, -x+1/3, z+1/3' 23 '-y+2/3, x-y+1/3, z+1/3' 24 'x+2/3, y+1/3, z+1/3' 25 'x-y+1/3, -y+2/3, -z+2/3' 26 '-x+1/3, -x+y+2/3, -z+2/3' 27 'y+1/3, x+2/3, -z+2/3' 28 'x-y+1/3, x+2/3, -z+2/3' 29 'y+1/3, -x+y+2/3, -z+2/3' 30 '-x+1/3, -y+2/3, -z+2/3' 31 '-x+y+1/3, y+2/3, z+2/3' 32 'x+1/3, x-y+2/3, z+2/3' 33 '-y+1/3, -x+2/3, z+2/3' 34 '-x+y+1/3, -x+2/3, z+2/3' 35 '-y+1/3, x-y+2/3, z+2/3' 36 'x+1/3, y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_oxidation_number Bi3+ 3. Te2- -2. loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy Bi1 Bi3+ 6 c 0. 0. 0.3985 0. 1. Te1 Te2- 3 a 0. 0. 0. 0. 1. Te2 Te2- 6 c 0. 0. 0.7919 0. 1. #End of data_158366-ICSD |
2楼2010-03-10 16:09:58
hdb230039
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3楼2010-03-11 08:59:36