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linglixia

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专业: 理论和计算化学

[交流] [求助] 四氧化三铁（Fe3O4）的晶体结构参数！

各位虫友，谁有四氧化三铁的晶体结构参数啊，我想要1982年，《Crystal Structure》这本书上的结构，作者是Wyckoff R W G，有哪位虫友有分享一下啊！

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1楼 2009-01-22 10:27:43

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w6y8d0

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Fe3O4 structure

★ ★
lingzi326(金币+1):多谢 1-24 16:50
linglixia(金币+1,VIP+0):这个怎么写的这么乱啊！ 2-17 10:46

data_64829-ICSD
_database_code_ICSD             64829
_audit_creation_date             1997-11-10
_chemical_name_systematic
'Diiron(III) iron oxide'
_chemical_formula_structural
'Fe3 O4'
_chemical_formula_sum
'Fe3 O4'
_publ_section_title
'Fe3 O4'
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (24,1968-38,198' 1982 38 1718 1723 ACBCAR
loop_
_publ_author_name
Fleet, M.E.
_cell_length_a                   8.3930(6)
_cell_length_b                   8.3930(6)
_cell_length_c                   8.3930(6)
_cell_angle_alpha                90.
_cell_angle_beta                90.
_cell_angle_gamma                90.
_cell_volume                      591.2201
_cell_formula_units_Z             8.000
_symmetry_space_group_name_H-M    'F d -3 m'
_symmetry_Int_Tables_number       227
_refine_ls_R_factor_all          0.0244
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-z, y+3/4, x+3/4'
2 'z+3/4, -y, x+3/4'
3 'z+3/4, y+3/4, -x'
4 '-z, -y, -x'
5 'y+3/4, x+3/4, -z'
6 '-y, x+3/4, z+3/4'
7 'y+3/4, -x, z+3/4'
8 '-y, -x, -z'
9 'x+3/4, -z, y+3/4'
  10 'x+3/4, z+3/4, -y'
  11 '-x, z+3/4, y+3/4'
  12 '-x, -z, -y'
  13 '-z, x+3/4, y+3/4'
  14 'z+3/4, x+3/4, -y'
  15 'z+3/4, -x, y+3/4'
  16 '-z, -x, -y'
  17 'y+3/4, -z, x+3/4'
  18 '-y, z+3/4, x+3/4'
  19 'y+3/4, z+3/4, -x'
  20 '-y, -z, -x'
  21 'x+3/4, y+3/4, -z'
  22 'x+3/4, -y, z+3/4'
  23 '-x, y+3/4, z+3/4'
  24 '-x, -y, -z'
  25 'z, -y+1/4, -x+1/4'
  26 '-z+1/4, y, -x+1/4'
  27 '-z+1/4, -y+1/4, x'
  28 'z, y, x'
  29 '-y+1/4, -x+1/4, z'
  30 'y, -x+1/4, -z+1/4'
  31 '-y+1/4, x, -z+1/4'
  32 'y, x, z'
  33 '-x+1/4, z, -y+1/4'
  34 '-x+1/4, -z+1/4, y'
  35 'x, -z+1/4, -y+1/4'
  36 'x, z, y'
  37 'z, -x+1/4, -y+1/4'
  38 '-z+1/4, -x+1/4, y'
  39 '-z+1/4, x, -y+1/4'
  40 'z, x, y'
  41 '-y+1/4, z, -x+1/4'
  42 'y, -z+1/4, -x+1/4'
  43 '-y+1/4, -z+1/4, x'
  44 'y, z, x'
  45 '-x+1/4, -y+1/4, z'
  46 '-x+1/4, y, -z+1/4'
  47 'x, -y+1/4, -z+1/4'
  48 'x, y, z'
  49 '-z, y+1/4, x+1/4'
  50 'z+3/4, -y+1/2, x+1/4'
  51 'z+3/4, y+1/4, -x+1/2'
  52 '-z, -y+1/2, -x+1/2'
  53 'y+3/4, x+1/4, -z+1/2'
  54 '-y, x+1/4, z+1/4'
  55 'y+3/4, -x+1/2, z+1/4'
  56 '-y, -x+1/2, -z+1/2'
  57 'x+3/4, -z+1/2, y+1/4'
  58 'x+3/4, z+1/4, -y+1/2'
  59 '-x, z+1/4, y+1/4'
  60 '-x, -z+1/2, -y+1/2'
  61 '-z, x+1/4, y+1/4'
  62 'z+3/4, x+1/4, -y+1/2'
  63 'z+3/4, -x+1/2, y+1/4'
  64 '-z, -x+1/2, -y+1/2'
  65 'y+3/4, -z+1/2, x+1/4'
  66 '-y, z+1/4, x+1/4'
  67 'y+3/4, z+1/4, -x+1/2'
  68 '-y, -z+1/2, -x+1/2'
  69 'x+3/4, y+1/4, -z+1/2'
  70 'x+3/4, -y+1/2, z+1/4'
  71 '-x, y+1/4, z+1/4'
  72 '-x, -y+1/2, -z+1/2'
  73 'z, -y+3/4, -x+3/4'
  74 '-z+1/4, y+1/2, -x+3/4'
  75 '-z+1/4, -y+3/4, x+1/2'
  76 'z, y+1/2, x+1/2'
  77 '-y+1/4, -x+3/4, z+1/2'
  78 'y, -x+3/4, -z+3/4'
  79 '-y+1/4, x+1/2, -z+3/4'
  80 'y, x+1/2, z+1/2'
  81 '-x+1/4, z+1/2, -y+3/4'
  82 '-x+1/4, -z+3/4, y+1/2'
  83 'x, -z+3/4, -y+3/4'
  84 'x, z+1/2, y+1/2'
  85 'z, -x+3/4, -y+3/4'
  86 '-z+1/4, -x+3/4, y+1/2'
  87 '-z+1/4, x+1/2, -y+3/4'
  88 'z, x+1/2, y+1/2'
  89 '-y+1/4, z+1/2, -x+3/4'
  90 'y, -z+3/4, -x+3/4'
  91 '-y+1/4, -z+3/4, x+1/2'
  92 'y, z+1/2, x+1/2'
  93 '-x+1/4, -y+3/4, z+1/2'
  94 '-x+1/4, y+1/2, -z+3/4'
  95 'x, -y+3/4, -z+3/4'
  96 'x, y+1/2, z+1/2'
  97 '-z+1/2, y+3/4, x+1/4'
  98 'z+1/4, -y, x+1/4'
  99 'z+1/4, y+3/4, -x+1/2'
100 '-z+1/2, -y, -x+1/2'
101 'y+1/4, x+3/4, -z+1/2'
102 '-y+1/2, x+3/4, z+1/4'
103 'y+1/4, -x, z+1/4'
104 '-y+1/2, -x, -z+1/2'
105 'x+1/4, -z, y+1/4'
106 'x+1/4, z+3/4, -y+1/2'
107 '-x+1/2, z+3/4, y+1/4'
108 '-x+1/2, -z, -y+1/2'
109 '-z+1/2, x+3/4, y+1/4'
110 'z+1/4, x+3/4, -y+1/2'
111 'z+1/4, -x, y+1/4'
112 '-z+1/2, -x, -y+1/2'
113 'y+1/4, -z, x+1/4'
114 '-y+1/2, z+3/4, x+1/4'
115 'y+1/4, z+3/4, -x+1/2'
116 '-y+1/2, -z, -x+1/2'
117 'x+1/4, y+3/4, -z+1/2'
118 'x+1/4, -y, z+1/4'
119 '-x+1/2, y+3/4, z+1/4'
120 '-x+1/2, -y, -z+1/2'
121 'z+1/2, -y+1/4, -x+3/4'
122 '-z+3/4, y, -x+3/4'
123 '-z+3/4, -y+1/4, x+1/2'
124 'z+1/2, y, x+1/2'
125 '-y+3/4, -x+1/4, z+1/2'
126 'y+1/2, -x+1/4, -z+3/4'
127 '-y+3/4, x, -z+3/4'
128 'y+1/2, x, z+1/2'
129 '-x+3/4, z, -y+3/4'
130 '-x+3/4, -z+1/4, y+1/2'
131 'x+1/2, -z+1/4, -y+3/4'
132 'x+1/2, z, y+1/2'
133 'z+1/2, -x+1/4, -y+3/4'
134 '-z+3/4, -x+1/4, y+1/2'
135 '-z+3/4, x, -y+3/4'
136 'z+1/2, x, y+1/2'
137 '-y+3/4, z, -x+3/4'
138 'y+1/2, -z+1/4, -x+3/4'
139 '-y+3/4, -z+1/4, x+1/2'
140 'y+1/2, z, x+1/2'
141 '-x+3/4, -y+1/4, z+1/2'
142 '-x+3/4, y, -z+3/4'
143 'x+1/2, -y+1/4, -z+3/4'
144 'x+1/2, y, z+1/2'
145 '-z+1/2, y+1/4, x+3/4'
146 'z+1/4, -y+1/2, x+3/4'
147 'z+1/4, y+1/4, -x'
148 '-z+1/2, -y+1/2, -x'
149 'y+1/4, x+1/4, -z'
150 '-y+1/2, x+1/4, z+3/4'
151 'y+1/4, -x+1/2, z+3/4'
152 '-y+1/2, -x+1/2, -z'
153 'x+1/4, -z+1/2, y+3/4'
154 'x+1/4, z+1/4, -y'
155 '-x+1/2, z+1/4, y+3/4'
156 '-x+1/2, -z+1/2, -y'
157 '-z+1/2, x+1/4, y+3/4'
158 'z+1/4, x+1/4, -y'
159 'z+1/4, -x+1/2, y+3/4'
160 '-z+1/2, -x+1/2, -y'
161 'y+1/4, -z+1/2, x+3/4'
162 '-y+1/2, z+1/4, x+3/4'
163 'y+1/4, z+1/4, -x'
164 '-y+1/2, -z+1/2, -x'
165 'x+1/4, y+1/4, -z'
166 'x+1/4, -y+1/2, z+3/4'
167 '-x+1/2, y+1/4, z+3/4'
168 '-x+1/2, -y+1/2, -z'
169 'z+1/2, -y+3/4, -x+1/4'
170 '-z+3/4, y+1/2, -x+1/4'
171 '-z+3/4, -y+3/4, x'
172 'z+1/2, y+1/2, x'
173 '-y+3/4, -x+3/4, z'
174 'y+1/2, -x+3/4, -z+1/4'
175 '-y+3/4, x+1/2, -z+1/4'
176 'y+1/2, x+1/2, z'
177 '-x+3/4, z+1/2, -y+1/4'
178 '-x+3/4, -z+3/4, y'
179 'x+1/2, -z+3/4, -y+1/4'
180 'x+1/2, z+1/2, y'
181 'z+1/2, -x+3/4, -y+1/4'
182 '-z+3/4, -x+3/4, y'
183 '-z+3/4, x+1/2, -y+1/4'
184 'z+1/2, x+1/2, y'
185 '-y+3/4, z+1/2, -x+1/4'
186 'y+1/2, -z+3/4, -x+1/4'
187 '-y+3/4, -z+3/4, x'
188 'y+1/2, z+1/2, x'
189 '-x+3/4, -y+3/4, z'
190 '-x+3/4, y+1/2, -z+1/4'
191 'x+1/2, -y+3/4, -z+1/4'
192 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Fe2+    2.
Fe3+    3.
Fe2+    2.
O2-    -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
Fe1 Fe2+ 8 a 0.125 0.125 0.125 0. 0.99
Fe2 Fe3+ 16 d 0.5 0.5 0.5 0. 1.
Fe3 Fe2+ 8 b 0.375 0.375 0.375 0. 0.010(4)
O1 O2- 32 e 0.2549(1) 0.2549(1) 0.2549(1) 0. 1.
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Fe1 Fe2+ 0.344(17) 0.344(17) 0.344(17) 0 0 0
Fe2 Fe3+ 0.453(14) 0.453(14) 0.453(14) 0.046(5) 0.046(5) 0.046(5)
Fe3 Fe2+ 0.344(17) 0.344(17) 0.344(17) 0 0 0
O1 O2- 0.509(44) 0.509(44) 0.509(44) 0.003(17) 0.003(17) 0.003(17)
#End of data_64829-ICSD

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2楼2009-01-22 16:38:06

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