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【答案】应助回帖
★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★ ★
感谢参与，应助指数 +1
tuotuo9260: 金币+15, ★★★很有帮助, 不会使用cif转化为衍射图谱的操作啊，有没有操作的例子或是步骤啊。 2013-08-23 20:05:25
只找到Ta3Sn的cif文件,没搜到Ti-Ta-Sn的结构,估计我的数据库太老了;
自己将如下信息存为Ta3Sn的cif即可,粉末谱图自己模拟吧:
data_106076-ICSD
_database_code_ICSD 106076
_audit_creation_date 2004/10/01
_chemical_name_systematic 'Tin Tantalum (1/3)'
_chemical_formula_structural 'Sn Ta3'
_chemical_formula_sum 'Sn1 Ta3'
_publ_section_title
;
Some new intermetallic compounds with the beta.-wolfram structure
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Journal of the American Chemical Society' 1955 77 1502 1504 JACSAT
_publ_author_name
;
Geller, S.; Matthias, B.T.; Goldstein, R.
;
_cell_length_a 5.276(1)
_cell_length_b 5.276
_cell_length_c 5.276
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 146.86
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P m -3 n'
_symmetry_Int_Tables_number 223
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'z+1/2, -y+1/2, x+1/2'
2 'y+1/2, -x+1/2, z+1/2'
3 'x+1/2, -z+1/2, y+1/2'
4 '-z+1/2, y+1/2, -x+1/2'
5 '-y+1/2, x+1/2, -z+1/2'
6 '-x+1/2, z+1/2, -y+1/2'
7 'z+1/2, y+1/2, -x+1/2'
8 'y+1/2, x+1/2, -z+1/2'
9 'x+1/2, z+1/2, -y+1/2'
10 '-z+1/2, -y+1/2, x+1/2'
11 '-y+1/2, -x+1/2, z+1/2'
12 '-x+1/2, -z+1/2, y+1/2'
13 '-z+1/2, y+1/2, x+1/2'
14 '-y+1/2, x+1/2, z+1/2'
15 '-x+1/2, z+1/2, y+1/2'
16 'z+1/2, -y+1/2, -x+1/2'
17 'y+1/2, -x+1/2, -z+1/2'
18 'x+1/2, -z+1/2, -y+1/2'
19 '-z+1/2, -y+1/2, -x+1/2'
20 '-y+1/2, -x+1/2, -z+1/2'
21 '-x+1/2, -z+1/2, -y+1/2'
22 'z+1/2, y+1/2, x+1/2'
23 'y+1/2, x+1/2, z+1/2'
24 'x+1/2, z+1/2, y+1/2'
25 'z, x, -y'
26 'y, z, -x'
27 'x, y, -z'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 'z, -x, y'
32 'y, -z, x'
33 'x, -y, z'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 '-z, x, y'
38 '-y, z, x'
39 '-x, y, z'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 '-z, -x, -y'
44 '-y, -z, -x'
45 '-x, -y, -z'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sn0+ 0
Ta0+ 0
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_occupancy
_atom_site_attached_hydrogens
Sn1 Sn0+ 2 a 0 0 0 1. 0
Ta1 Ta0+ 6 c 0.25 0 0.5 1. 0
#End of data_106076-ICSD |
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