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jshnn

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[交流] 【求助】哪里能查到NiSi2的晶体结构方面的数据

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1楼 2009-03-07 16:32:33

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xi2004

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waiy2001(金币+1,VIP+0):谢谢帮忙 3-8 01:55

当然是ICSD

*data for ICSD #76634
Coll Code 76634
Rec  Date 2001/07/16
Mod  Date 2006/10/01
Chem Name Nickel Silicide (1/2)
Structured  Ni Si2
Sum       Ni1 Si2
ANX       NO2
D(calc)    4.83
Title    Zur Kristallchemie der B-Metall-reichsten Phasen in in Legierungen
         von Uebergangsmetallen der Eisen- und Platintriaden mit Elementen der
         vierten Nebengruppe
Author(s) Schubert, K.;Pfisterer, H.
Reference Zeitschrift fuer Metallkunde
         (1950), 41, 433-441
         Kristall und Technik
         (1973), 8(10), 1125-1129
Unit Cell 5.406(3) 5.406 5.406 90. 90. 90.
Vol       157.99
Z          4
Space Group F m -3 m
SG Number 225
Cryst Sys cubic
Pearson    cF12
Wyckoff    c a
Red Cell F  3.822 3.822 3.822 60 60 60 39.497
Trans Red 0.500 0.500 0.000 / 0.000 0.500 0.500 / 0.500 0.000 0.500
Comments Cell from 2nd ref. (Beck et al.): 5.406 for thin films
         The structure has been assigned a PDF number (calculated
         powder diffraction data): 01-089-7095
         The structure has been assigned a PDF number (experimental
         powder diffraction data): 43-989
         Structure type : CaF2
         X-ray diffraction (powder)
         No R value given in the paper.
         At least one temperature factor missing in the paper.
Atom  # OX SITE    x          y          z          SOF    H
Ni 1  +0 4 a 0          0          0             1.       0
Si 1  +0 8 c 0.25       0.25       0.25          1.       0
*end for ICSD #76634

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xi2004-emuch@163.com

2楼2009-03-07 22:20:03

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xi2004

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waiy2001(金币+1,VIP+0):3q 3-8 01:55

CIF格式的如下.

data_76634-ICSD
#?2008 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD             76634
_audit_creation_date             2001/07/16
_audit_update_record             2006/10/01
_chemical_name_systematic       'Nickel Silicide (1/2)'
_chemical_formula_structural    'Ni Si2'
_chemical_formula_sum             'Ni1 Si2'
_publ_section_title
;
Zur Kristallchemie der B-Metall-reichsten Phasen in in Legierungen
von Uebergangsmetallen der Eisen- und Platintriaden mit Elementen der
vierten Nebengruppe
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_journal_issue
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Zeitschrift fuer Metallkunde' 1950 41- 433 441 ZEMTAE
2 'Kristall und Technik' 1973 8 10 1125 1129 KRTEAW
_publ_author_name                'Schubert, K.;Pfisterer, H.'
_cell_length_a                   5.406(3)
_cell_length_b                   5.406
_cell_length_c                   5.406
_cell_angle_alpha                90.
_cell_angle_beta                90.
_cell_angle_gamma                90.
_cell_volume                      157.99
_cell_formula_units_Z             4
_symmetry_space_group_name_H-M    'F m -3 m'
_symmetry_Int_Tables_number       225
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1 'z, y, -x'
  2 'y, x, -z'
  3 'x, z, -y'
  4 'z, x, -y'
  5 'y, z, -x'
  6 'x, y, -z'
  7 'z, -y, x'
  8 'y, -x, z'
  9 'x, -z, y'
10 'z, -x, y'
11 'y, -z, x'
12 'x, -y, z'
13 '-z, y, x'
14 '-y, x, z'
15 '-x, z, y'
16 '-z, x, y'
17 '-y, z, x'
18 '-x, y, z'
19 '-z, -y, -x'
20 '-y, -x, -z'
21 '-x, -z, -y'
22 '-z, -x, -y'
23 '-y, -z, -x'
24 '-x, -y, -z'
25 '-z, -y, x'
26 '-y, -x, z'
27 '-x, -z, y'
28 '-z, -x, y'
29 '-y, -z, x'
30 '-x, -y, z'
31 '-z, y, -x'
32 '-y, x, -z'
33 '-x, z, -y'
34 '-z, x, -y'
35 '-y, z, -x'
36 '-x, y, -z'
37 'z, -y, -x'
38 'y, -x, -z'
39 'x, -z, -y'
40 'z, -x, -y'
41 'y, -z, -x'
42 'x, -y, -z'
43 'z, y, x'
44 'y, x, z'
45 'x, z, y'
46 'z, x, y'
47 'y, z, x'
48 'x, y, z'
49 'z, y+.5, -x+.5'
50 'z+.5, y, -x+.5'
51 'z+.5, y+.5, -x'
52 'y, x+.5, -z+.5'
53 'y+.5, x, -z+.5'
54 'y+.5, x+.5, -z'
55 'x, z+.5, -y+.5'
56 'x+.5, z, -y+.5'
57 'x+.5, z+.5, -y'
58 'z, x+.5, -y+.5'
59 'z+.5, x, -y+.5'
60 'z+.5, x+.5, -y'
61 'y, z+.5, -x+.5'
62 'y+.5, z, -x+.5'
63 'y+.5, z+.5, -x'
64 'x, y+.5, -z+.5'
65 'x+.5, y, -z+.5'
66 'x+.5, y+.5, -z'
67 'z, -y+.5, x+.5'
68 'z+.5, -y, x+.5'
69 'z+.5, -y+.5, x'
70 'y, -x+.5, z+.5'
71 'y+.5, -x, z+.5'
72 'y+.5, -x+.5, z'
73 'x, -z+.5, y+.5'
74 'x+.5, -z, y+.5'
75 'x+.5, -z+.5, y'
76 'z, -x+.5, y+.5'
77 'z+.5, -x, y+.5'
78 'z+.5, -x+.5, y'
79 'y, -z+.5, x+.5'
80 'y+.5, -z, x+.5'
81 'y+.5, -z+.5, x'
82 'x, -y+.5, z+.5'
83 'x+.5, -y, z+.5'
84 'x+.5, -y+.5, z'
85 '-z, y+.5, x+.5'
86 '-z+.5, y, x+.5'
87 '-z+.5, y+.5, x'
88 '-y, x+.5, z+.5'
89 '-y+.5, x, z+.5'
90 '-y+.5, x+.5, z'
91 '-x, z+.5, y+.5'
92 '-x+.5, z, y+.5'
93 '-x+.5, z+.5, y'
94 '-z, x+.5, y+.5'
95 '-z+.5, x, y+.5'
96 '-z+.5, x+.5, y'
97 '-y, z+.5, x+.5'
98 '-y+.5, z, x+.5'
99 '-y+.5, z+.5, x'
100 '-x, y+.5, z+.5'
101 '-x+.5, y, z+.5'
102 '-x+.5, y+.5, z'
103 '-z, -y+.5, -x+.5'
104 '-z+.5, -y, -x+.5'
105 '-z+.5, -y+.5, -x'
106 '-y, -x+.5, -z+.5'
107 '-y+.5, -x, -z+.5'
108 '-y+.5, -x+.5, -z'
109 '-x, -z+.5, -y+.5'
110 '-x+.5, -z, -y+.5'
111 '-x+.5, -z+.5, -y'
112 '-z, -x+.5, -y+.5'
113 '-z+.5, -x, -y+.5'
114 '-z+.5, -x+.5, -y'
115 '-y, -z+.5, -x+.5'
116 '-y+.5, -z, -x+.5'
117 '-y+.5, -z+.5, -x'
118 '-x, -y+.5, -z+.5'
119 '-x+.5, -y, -z+.5'
120 '-x+.5, -y+.5, -z'
121 '-z, -y+.5, x+.5'
122 '-z+.5, -y, x+.5'
123 '-z+.5, -y+.5, x'
124 '-y, -x+.5, z+.5'
125 '-y+.5, -x, z+.5'
126 '-y+.5, -x+.5, z'
127 '-x, -z+.5, y+.5'
128 '-x+.5, -z, y+.5'
129 '-x+.5, -z+.5, y'
130 '-z, -x+.5, y+.5'
131 '-z+.5, -x, y+.5'
132 '-z+.5, -x+.5, y'
133 '-y, -z+.5, x+.5'
134 '-y+.5, -z, x+.5'
135 '-y+.5, -z+.5, x'
136 '-x, -y+.5, z+.5'
137 '-x+.5, -y, z+.5'
138 '-x+.5, -y+.5, z'
139 '-z, y+.5, -x+.5'
140 '-z+.5, y, -x+.5'
141 '-z+.5, y+.5, -x'
142 '-y, x+.5, -z+.5'
143 '-y+.5, x, -z+.5'
144 '-y+.5, x+.5, -z'
145 '-x, z+.5, -y+.5'
146 '-x+.5, z, -y+.5'
147 '-x+.5, z+.5, -y'
148 '-z, x+.5, -y+.5'
149 '-z+.5, x, -y+.5'
150 '-z+.5, x+.5, -y'
151 '-y, z+.5, -x+.5'
152 '-y+.5, z, -x+.5'
153 '-y+.5, z+.5, -x'
154 '-x, y+.5, -z+.5'
155 '-x+.5, y, -z+.5'
156 '-x+.5, y+.5, -z'
157 'z, -y+.5, -x+.5'
158 'z+.5, -y, -x+.5'
159 'z+.5, -y+.5, -x'
160 'y, -x+.5, -z+.5'
161 'y+.5, -x, -z+.5'
162 'y+.5, -x+.5, -z'
163 'x, -z+.5, -y+.5'
164 'x+.5, -z, -y+.5'
165 'x+.5, -z+.5, -y'
166 'z, -x+.5, -y+.5'
167 'z+.5, -x, -y+.5'
168 'z+.5, -x+.5, -y'
169 'y, -z+.5, -x+.5'
170 'y+.5, -z, -x+.5'
171 'y+.5, -z+.5, -x'
172 'x, -y+.5, -z+.5'
173 'x+.5, -y, -z+.5'
174 'x+.5, -y+.5, -z'
175 'z, y+.5, x+.5'
176 'z+.5, y, x+.5'
177 'z+.5, y+.5, x'
178 'y, x+.5, z+.5'
179 'y+.5, x, z+.5'
180 'y+.5, x+.5, z'
181 'x, z+.5, y+.5'
182 'x+.5, z, y+.5'
183 'x+.5, z+.5, y'
184 'z, x+.5, y+.5'
185 'z+.5, x, y+.5'
186 'z+.5, x+.5, y'
187 'y, z+.5, x+.5'
188 'y+.5, z, x+.5'
189 'y+.5, z+.5, x'
190 'x, y+.5, z+.5'
191 'x+.5, y, z+.5'
192 'x+.5, y+.5, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Ni0+ 0
Si0+ 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
Ni1 Ni0+ 4 a 0 0 0 1. 0
Si1 Si0+ 8 c 0.25 0.25 0.25 1. 0

#End of data_76634-ICSD

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3楼2009-03-07 22:20:21

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