Institute of Experimental Mineralogy
Russian Academy of Sciences
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142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
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*** W W W - X R A Y P O L ***
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BORNITE
2, t-bornite, g-bornite, DF
Cu(5)FeS(4)
Cubic F m3m Z = 8
R =0.11 NR =82
11 .12 .1992
Ref.Str.:
Kratz T., Fuess H. (1989)
* Z. Kristallogr.,186, 167-169
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.9 alpha = 90.0
b = 10.9 beta = 90.0
c = 10.9 gamma = 90.0
Unit cell volume (cub. angs.) = 1295.03
Molar volume ( cub.cm/mol.) = 97.51
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.087 0.087 0.087 0.04 Cu = 0.19, Fe = 0.03
2 0.127 0.127 0.099 0.01 Cu = 0.08, Fe = 0.02
3 0.363 0.136 0.111 0.03 Cu = 0.3 , Fe = 0.07
4 0.253 0.0 0.0 0.04 S = 1.00
5 0.25 0.25 0.25 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.087 0.087 0.087
2 2 0.127 0.127 0.099
3 3 0.363 0.136 0.111
4 4 0.253 0.0 0.0
5 5 0.25 0.25 0.25
6 1 0.913 0.913 0.913
7 2 0.873 0.873 0.901
8 3 0.637 0.864 0.889
9 4 0.747 0.0 0.0
10 5 0.75 0.75 0.75
11 1 0.913 0.087 0.087
12 1 0.913 0.913 0.087
13 1 0.087 0.913 0.087
14 2 0.873 0.127 0.099
15 2 0.873 0.873 0.099
16 2 0.127 0.873 0.099
17 3 0.864 0.363 0.111
18 3 0.637 0.864 0.111
19 3 0.136 0.637 0.111
20 4 0.0 0.253 0.0
21 4 0.0 0.747 0.0
22 5 0.75 0.25 0.25
23 5 0.75 0.75 0.25
24 5 0.25 0.75 0.25
25 1 0.087 0.913 0.913
26 1 0.087 0.087 0.913
27 1 0.913 0.087 0.913
28 2 0.127 0.873 0.901
29 2 0.127 0.127 0.901
30 2 0.873 0.127 0.901
31 3 0.136 0.637 0.889
32 3 0.363 0.136 0.889
33 3 0.864 0.363 0.889
34 5 0.25 0.75 0.75
35 5 0.25 0.25 0.75
36 5 0.75 0.25 0.75
37 1 0.413 0.087 0.587
38 1 0.413 0.413 0.087
39 1 0.087 0.413 0.587
40 2 0.373 0.127 0.599
41 2 0.373 0.373 0.099
42 2 0.127 0.373 0.599
43 3 0.364 0.363 0.611
44 3 0.137 0.364 0.111
45 3 0.136 0.137 0.611
46 4 0.5 0.253 0.5
47 4 0.247 0.5 0.0
48 4 0.0 0.247 0.5
49 1 0.587 0.913 0.413
50 1 0.587 0.587 0.913
51 1 0.913 0.587 0.413
52 2 0.627 0.873 0.401
53 2 0.627 0.627 0.901
54 2 0.873 0.627 0.401
55 3 0.636 0.637 0.389
56 3 0.863 0.636 0.889
57 3 0.864 0.863 0.389
58 4 0.5 0.747 0.5
59 4 0.753 0.5 0.0
60 4 0.0 0.753 0.5
61 1 0.413 0.913 0.587
62 1 0.587 0.413 0.087
63 1 0.087 0.587 0.587
64 1 0.587 0.913 0.587
65 1 0.587 0.587 0.087
66 1 0.913 0.587 0.587
67 1 0.587 0.087 0.587
68 1 0.413 0.587 0.087
69 1 0.913 0.413 0.587
70 2 0.373 0.873 0.599
71 2 0.627 0.373 0.099
72 2 0.127 0.627 0.599
73 2 0.627 0.873 0.599
74 2 0.627 0.627 0.099
75 2 0.873 0.627 0.599
76 2 0.627 0.127 0.599
77 2 0.373 0.627 0.099
78 2 0.873 0.373 0.599
79 3 0.137 0.864 0.611
80 3 0.636 0.137 0.111
81 3 0.363 0.636 0.611
82 3 0.636 0.637 0.611
83 3 0.863 0.636 0.111
84 3 0.864 0.863 0.611
85 3 0.863 0.136 0.611
86 3 0.364 0.863 0.111
87 3 0.637 0.364 0.611
88 4 0.247 0.0 0.5
89 4 0.5 0.247 0.0
90 4 0.253 0.5 0.5
91 4 0.753 0.0 0.5
92 4 0.5 0.753 0.0
93 4 0.747 0.5 0.5
94 1 0.587 0.087 0.413
95 1 0.413 0.587 0.913
96 1 0.913 0.413 0.413
97 1 0.413 0.087 0.413
98 1 0.413 0.413 0.913
99 1 0.087 0.413 0.413
100 1 0.413 0.913 0.413
101 1 0.587 0.413 0.913
102 1 0.087 0.587 0.413
103 2 0.627 0.127 0.401
104 2 0.373 0.627 0.901
105 2 0.873 0.373 0.401
106 2 0.373 0.127 0.401
107 2 0.373 0.373 0.901
108 2 0.127 0.373 0.401
109 2 0.373 0.873 0.401
110 2 0.627 0.373 0.901
111 2 0.127 0.627 0.401
112 3 0.863 0.136 0.389
113 3 0.364 0.863 0.889
114 3 0.637 0.364 0.389
115 3 0.364 0.363 0.389
116 3 0.137 0.364 0.889
117 3 0.136 0.137 0.389
118 3 0.137 0.864 0.389
119 3 0.636 0.137 0.889
120 3 0.363 0.636 0.389
121 2 0.127 0.099 0.127
122 2 0.099 0.127 0.127
123 3 0.136 0.111 0.363
124 3 0.111 0.363 0.136
125 4 0.0 0.0 0.253
126 2 0.873 0.901 0.873
127 2 0.901 0.873 0.873
128 3 0.864 0.889 0.637
129 3 0.889 0.637 0.864
130 4 0.0 0.0 0.747
131 2 0.127 0.099 0.873
132 2 0.099 0.873 0.127
133 2 0.873 0.099 0.873
134 2 0.099 0.873 0.873
135 2 0.873 0.099 0.127
136 2 0.099 0.127 0.873
137 3 0.363 0.111 0.864
138 3 0.111 0.864 0.363
139 3 0.864 0.111 0.637
140 3 0.111 0.637 0.864
141 3 0.637 0.111 0.136
142 3 0.111 0.136 0.637
143 2 0.873 0.901 0.127
144 2 0.901 0.127 0.873
145 2 0.127 0.901 0.127
146 2 0.901 0.127 0.127
147 2 0.127 0.901 0.873
148 2 0.901 0.873 0.127
149 3 0.637 0.889 0.136
150 3 0.889 0.136 0.637
151 3 0.136 0.889 0.363
152 3 0.889 0.363 0.136
153 3 0.363 0.889 0.864
154 3 0.889 0.864 0.363
155 2 0.127 0.599 0.373
156 2 0.599 0.373 0.127
157 2 0.373 0.099 0.373
158 2 0.099 0.373 0.373
159 2 0.373 0.599 0.127
160 2 0.599 0.127 0.373
161 3 0.363 0.611 0.364
162 3 0.611 0.364 0.363
163 3 0.364 0.111 0.137
164 3 0.111 0.137 0.364
165 3 0.137 0.611 0.136
166 3 0.611 0.136 0.137
167 4 0.5 0.5 0.253
168 4 0.5 0.0 0.247
169 2 0.873 0.401 0.627
170 2 0.401 0.627 0.873
171 2 0.627 0.901 0.627
172 2 0.901 0.627 0.627
173 2 0.627 0.401 0.873
174 2 0.401 0.873 0.627
175 3 0.637 0.389 0.636
176 3 0.389 0.636 0.637
177 3 0.636 0.889 0.863
178 3 0.889 0.863 0.636
179 3 0.863 0.389 0.864
180 3 0.389 0.864 0.863
181 4 0.5 0.5 0.747
182 4 0.5 0.0 0.753
183 2 0.873 0.599 0.373
184 2 0.599 0.373 0.873
185 2 0.373 0.099 0.627
186 2 0.099 0.627 0.373
187 2 0.627 0.599 0.127
188 2 0.599 0.127 0.627
189 2 0.873 0.599 0.627
190 2 0.599 0.627 0.873
191 2 0.627 0.099 0.627
192 2 0.099 0.627 0.627
193 2 0.627 0.599 0.873
194 2 0.599 0.873 0.627
195 2 0.127 0.599 0.627
196 2 0.599 0.627 0.127
197 2 0.627 0.099 0.373
198 2 0.099 0.373 0.627
199 2 0.373 0.599 0.873
200 2 0.599 0.873 0.373
201 3 0.864 0.611 0.137
202 3 0.611 0.137 0.864
203 3 0.137 0.111 0.636
204 3 0.111 0.636 0.137
205 3 0.636 0.611 0.363
206 3 0.611 0.363 0.636
207 3 0.637 0.611 0.636
208 3 0.611 0.636 0.637
209 3 0.636 0.111 0.863
210 3 0.111 0.863 0.636
211 3 0.863 0.611 0.864
212 3 0.611 0.864 0.863
213 3 0.136 0.611 0.863
214 3 0.611 0.863 0.136
215 3 0.863 0.111 0.364
216 3 0.111 0.364 0.863
217 3 0.364 0.611 0.637
218 3 0.611 0.637 0.364
219 4 0.0 0.5 0.247
220 4 0.0 0.5 0.753
221 2 0.127 0.401 0.627
222 2 0.401 0.627 0.127
223 2 0.627 0.901 0.373
224 2 0.901 0.373 0.627
225 2 0.373 0.401 0.873
226 2 0.401 0.873 0.373
227 2 0.127 0.401 0.373
228 2 0.401 0.373 0.127
229 2 0.373 0.901 0.373
230 2 0.901 0.373 0.373
231 2 0.373 0.401 0.127
232 2 0.401 0.127 0.373
233 2 0.873 0.401 0.373
234 2 0.401 0.373 0.873
235 2 0.373 0.901 0.627
236 2 0.901 0.627 0.373
237 2 0.627 0.401 0.127
238 2 0.401 0.127 0.627
239 3 0.136 0.389 0.863
240 3 0.389 0.863 0.136
241 3 0.863 0.889 0.364
242 3 0.889 0.364 0.863
243 3 0.364 0.389 0.637
244 3 0.389 0.637 0.364
245 3 0.363 0.389 0.364
246 3 0.389 0.364 0.363
247 3 0.364 0.889 0.137
248 3 0.889 0.137 0.364
249 3 0.137 0.389 0.136
250 3 0.389 0.136 0.137
251 3 0.864 0.389 0.137
252 3 0.389 0.137 0.864
253 3 0.137 0.889 0.636
254 3 0.889 0.636 0.137
255 3 0.636 0.389 0.363
256 3 0.389 0.363 0.636
X-ray density (g/cm cub.) = 5.47
MU (1/cm) = 512.226 Mass attenuation coefficient (cm**2/g) = 93.66
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Fe 3.36 4
2.2522 4
3.0773 5
2.2522 4
2.2522 4
2 Cu ,Fe 3.36 4
2.2287 4
2.5108 5
2.2287 4
2.5788 4
3 Cu ,Fe 3.36 4
2.2581 4
2.3144 5
2.271 4
2.5739 4
4 S 4.368 12
3.8539 5
3.9 4
3.9 4
3.8539 5
3.8539 5
3.8539 5
3.8075 4
3.8075 4
3.9 4
3.9 4
3.8075 4
3.8075 4
5 S 4.368 12
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
3.8539 4
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 7.031 14.061 0.079 130.54 8 94.7 558.2
2 2 0 0 8.125 16.25 0.092 97.18 6 70.3 171.8
3 2 2 0 11.53 23.06 0.13 47.17 12 26.9 24.3
4 1 1 3 13.555 27.11 0.152 33.56 24 216.6 2253.6
5 2 2 2 14.17 28.34 0.159 30.54 8 384.8 2157.4
6 4 0 0 16.42 32.839 0.183 22.26 6 691.7 3810.4
7 3 3 1 17.941 35.882 0.2 18.35 24 228.9 1376.0
8 4 2 0 18.423 36.847 0.205 17.31 24 37.5 34.8
9 2 2 4 20.255 40.51 0.225 14.03 24 10.3 2.2
10 1 1 5 21.543 43.086 0.238 12.23 24 8.9 1.4
11 3 3 3 21.543 43.086 0.238 12.23 8 252.0 370.4
12 4 4 0 23.563 47.126 0.259 9.99 12 1218.7 10613.6
13 5 3 1 24.713 49.426 0.271 8.96 48 151.6 589.6
14 4 4 2 25.088 50.176 0.275 8.66 24 16.3 3.3
15 6 0 0 25.088 50.176 0.275 8.66 6 107.6 35.8
16 6 2 0 26.548 53.095 0.29 7.61 24 39.7 17.2
17 3 3 5 27.607 55.213 0.301 6.97 24 187.1 348.9
18 2 2 6 27.954 55.907 0.304 6.77 24 333.9 1080.2
19 4 4 4 29.314 58.629 0.318 6.08 8 477.7 661.9
20 1 1 7 30.309 60.619 0.328 5.64 24 262.4 556.1
21 5 5 1 30.309 60.619 0.328 5.64 24 17.5 2.5
22 6 4 0 30.637 61.274 0.331 5.51 24 46.2 16.8
23 6 4 2 31.926 63.853 0.343 5.03 48 17.0 4.2
24 5 5 3 32.875 65.75 0.352 4.72 24 79.5 42.7
25 7 3 1 32.875 65.75 0.352 4.72 48 213.5 616.3
26 8 0 0 34.426 68.852 0.367 4.29 6 879.4 1186.0
27 3 3 7 35.341 70.682 0.375 4.06 24 171.7 171.4
28 4 4 6 35.644 71.287 0.378 4.0 24 20.9 2.5
29 8 2 0 35.644 71.287 0.378 4.0 24 17.3 1.7
30 2 2 8 36.844 73.688 0.389 3.75 24 15.4 1.3
31 6 6 0 36.844 73.688 0.389 3.75 12 65.9 11.6
32 5 5 5 37.734 75.469 0.397 3.59 8 88.6 13.4
33 7 5 1 37.734 75.469 0.397 3.59 48 224.7 518.6
34 6 6 2 38.03 76.059 0.4 3.54 24 186.4 176.0
35 8 4 0 39.203 78.406 0.41 3.36 24 292.9 412.7
36 1 1 9 40.077 80.154 0.418 3.25 24 48.6 11.0
37 7 5 3 40.077 80.154 0.418 3.25 48 175.3 285.3
38 8 4 2 40.367 80.734 0.42 3.21 48 11.1 1.1
39 6 6 4 41.523 83.046 0.43 3.08 24 12.3 0.7
40 9 3 1 42.387 84.773 0.438 3.0 48 74.4 47.6
41 4 4 8 43.82 87.641 0.449 2.9 24 740.4 2272.0
42 3 3 9 44.679 89.358 0.456 2.84 24 121.6 60.2
43 5 5 7 44.679 89.358 0.456 2.84 24 176.5 126.8
44 7 7 1 44.679 89.358 0.456 2.84 24 93.0 35.2
45 8 6 0 44.965 89.931 0.459 2.83 24 41.3 6.9
46 10 0 0 44.965 89.931 0.459 2.83 6 12.4 0.2
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (angs.):
No H K L Theta 2*Theta d I int I int.n. I p.h.n. H(Si)
( degree ) (angstrem) *100 *100
1 1 1 1 7.031 14.061 6.29312 558.2 5.3 5.4 5.6
2 2 0 0 8.125 16.25 5.45 171.8 1.6 1.7 5.6
3 1 1 3 13.555 27.11 3.28647 2253.6 21.2 21.6 5.6
4 2 2 2 14.17 28.34 3.14656 2157.4 20.3 20.7 5.6
5 4 0 0 16.42 32.839 2.725 3810.4 35.9 36.4 5.6
6 3 3 1 17.941 35.882 2.50063 1376.0 13.0 13.1 5.7
7 3 3 3 21.543 43.086 2.09771 371.8 3.5 3.5 5.7
8 4 4 0 23.563 47.126 1.92687 10613.6 100.0 100.0 5.7
9 5 3 1 24.713 49.426 1.84244 589.6 5.6 5.5 5.7
10 3 3 5 27.607 55.213 1.66223 348.9 3.3 3.3 5.8
11 2 2 6 27.954 55.907 1.64324 1080.2 10.2 10.1 5.8
12 4 4 4 29.314 58.629 1.57328 661.9 6.2 6.1 5.8
13 1 1 7 30.309 60.619 1.52631 558.6 5.3 5.2 5.8
14 7 3 1 32.875 65.75 1.41906 659.0 6.2 6.1 5.9
15 8 0 0 34.426 68.852 1.3625 1186.0 11.2 10.8 5.9
16 3 3 7 35.341 70.682 1.33165 171.4 1.6 1.6 5.9
17 7 5 1 37.734 75.469 1.25862 532.0 5.0 4.8 6.0
18 6 6 2 38.03 76.059 1.25032 176.0 1.7 1.6 6.0
19 8 4 0 39.203 78.406 1.21866 412.7 3.9 3.7 6.0
20 7 5 3 40.077 80.154 1.19643 296.3 2.8 2.6 6.0
21 4 4 8 43.82 87.641 1.11248 2272.0 21.4 19.9 6.2
22 5 5 7 44.679 89.358 1.09549 222.2 2.1 1.9 6.2
Reference:
Chichagov A.V. et al.
Information-Calculating System on Crystal Structure Data of Minerals
(MINCRYST)
- Kristallographiya, v.35, n.3, 1990, p.610-616 (in Russian)
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