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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TALNAKHITE
1, syn, f-chalcopyrite, sf-talnakhite, DN
Cu(18)Fe(16)S(32)
Cubic I 4(-)3m Z = 1
R =0.053
30 .4 .1991
Ref.Str.:
Hall S.R., Gabe E.J. (1972)
* Amer. Mineral., 57, 368-380
Reserv:
See U(ij) in the original
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 10.593 alpha = 90.0
b = 10.593 beta = 90.0
c = 10.593 gamma = 90.0
Unit cell volume (cub. angs.) = 1188.66
Molar volume ( cub.cm/mol.) = 715.97
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.0 0.91 Cu = 0.5 , Fe = 0.5
2 0.257 0.0 0.0 1.3 Cu = 0.5 , Fe = 0.5
3 0.5 0.25 0.0 1.27 Cu = 0.5 , Fe = 0.5
4 0.2522 0.2522 0.2522 1.33 Cu = 0.5 , Fe = 0.5
5 0.5 0.0 0.0 1.0 Cu = 0.02, Fe = 0.02
6 0.125 0.125 0.125 1.55 S = 1.00
7 0.1207 0.374 0.374 0.94 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.257 0.0 0.0
3 3 0.5 0.25 0.0
4 4 0.2522 0.2522 0.2522
5 5 0.5 0.0 0.0
6 6 0.125 0.125 0.125
7 7 0.1207 0.374 0.374
8 1 0.5 0.5 0.5
9 2 0.243 0.5 0.5
10 3 0.0 0.25 0.5
11 4 0.2478 0.2478 0.7522
12 5 0.0 0.5 0.5
13 6 0.375 0.375 0.625
14 7 0.3793 0.126 0.874
15 2 0.0 0.743 0.0
16 2 0.743 0.0 0.0
17 2 0.0 0.257 0.0
18 3 0.25 0.5 0.0
19 3 0.5 0.75 0.0
20 3 0.75 0.5 0.0
21 4 0.2522 0.7478 0.7478
22 4 0.7478 0.7478 0.2522
23 4 0.7478 0.2522 0.7478
24 5 0.0 0.5 0.0
25 6 0.125 0.875 0.875
26 6 0.875 0.875 0.125
27 6 0.875 0.125 0.875
28 7 0.374 0.8793 0.626
29 7 0.8793 0.626 0.374
30 7 0.626 0.1207 0.626
31 2 0.5 0.757 0.5
32 2 0.757 0.5 0.5
33 2 0.5 0.243 0.5
34 3 0.25 0.0 0.5
35 3 0.0 0.75 0.5
36 3 0.75 0.0 0.5
37 4 0.2478 0.7522 0.2478
38 4 0.7522 0.7522 0.7522
39 4 0.7522 0.2478 0.2478
40 5 0.5 0.0 0.5
41 6 0.375 0.625 0.375
42 6 0.625 0.625 0.625
43 6 0.625 0.375 0.375
44 7 0.126 0.6207 0.126
45 7 0.6207 0.874 0.874
46 7 0.874 0.3793 0.126
47 7 0.374 0.1207 0.374
48 7 0.126 0.3793 0.874
49 7 0.8793 0.374 0.626
50 7 0.626 0.8793 0.374
51 7 0.1207 0.626 0.626
52 7 0.6207 0.126 0.126
53 7 0.874 0.6207 0.874
54 7 0.3793 0.874 0.126
55 2 0.0 0.0 0.257
56 3 0.0 0.5 0.25
57 5 0.0 0.0 0.5
58 7 0.374 0.374 0.1207
59 2 0.5 0.5 0.243
60 3 0.5 0.0 0.25
61 5 0.5 0.5 0.0
62 7 0.126 0.874 0.3793
63 2 0.0 0.0 0.743
64 3 0.0 0.5 0.75
65 3 0.5 0.0 0.75
66 7 0.626 0.374 0.8793
67 7 0.626 0.626 0.1207
68 2 0.5 0.5 0.757
69 7 0.126 0.126 0.6207
70 7 0.874 0.874 0.6207
71 7 0.874 0.126 0.3793
72 7 0.374 0.626 0.8793
X-ray density (g/cm cub.) = 4.29
MU (1/cm) = 389.326 Mass attenuation coefficient (cm**2/g) = 90.81
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Fe 3.36 4
2.2935 6
2.2935 6
2.2935 6
2.2935 6
2 Cu ,Fe 3.36 4
2.337 6
2.2894 7
2.337 6
2.2894 7
3 Cu ,Fe 3.36 4
2.2675 7
2.2675 7
2.2675 7
2.2675 7
4 Cu ,Fe 3.36 4
2.3338 6
2.2956 7
2.2956 7
2.2956 7
5 Cu ,Fe 3.36 4
2.2798 7
2.2798 7
2.2798 7
2.2798 7
6 S 4.368 12
3.7305 7
3.785 7
3.7452 6
3.7452 6
3.7452 6
3.785 7
3.7305 7
3.785 7
3.785 7
3.7305 7
3.785 7
3.785 7
7 S 4.368 12
3.7305 6
3.785 6
3.6966 7
3.785 6
3.7059 7
3.7059 7
3.7946 7
3.6966 7
3.7752 7
3.7946 7
3.7059 7
3.7059 7
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 0 6.858 13.717 0.067 137.29 12 38.2 170.2
2 2 0 0 9.723 19.445 0.094 67.21 6 61.2 106.9
3 1 1 2 11.937 23.874 0.116 43.87 24 43.8 143.2
4 2 2 0 13.817 27.635 0.134 32.22 12 54.6 81.7
5 3 1 0 15.487 30.974 0.149 25.25 24 51.4 113.4
6 2 2 2 17.008 34.016 0.164 20.62 8 778.6 7077.6
7 3 2 1 18.418 36.835 0.177 17.32 48 48.4 138.0
8 4 0 0 19.74 39.48 0.189 14.86 6 400.6 1012.8
9 1 1 4 20.992 41.985 0.2 12.96 24 40.0 35.2
10 3 3 0 20.992 41.985 0.2 12.96 12 71.2 55.7
11 4 2 0 22.186 44.373 0.211 11.44 24 45.4 40.0
12 3 3 2 23.332 46.663 0.221 10.21 24 66.8 77.4
13 2 2 4 24.435 48.87 0.231 9.2 24 45.4 32.2
14 4 3 1 25.503 51.006 0.241 8.34 48 45.5 58.6
15 5 1 0 25.503 51.006 0.241 8.34 24 25.4 9.1
16 5 2 1 27.548 55.096 0.259 7.0 48 17.7 7.5
17 4 4 0 28.533 57.065 0.267 6.46 12 930.3 4750.6
18 3 3 4 29.496 58.991 0.275 6.0 24 52.9 28.5
19 5 3 0 29.496 58.991 0.275 6.0 24 26.5 7.2
20 4 4 2 30.44 60.88 0.283 5.59 24 43.3 17.8
21 6 0 0 30.44 60.88 0.283 5.59 6 39.9 3.8
22 1 1 6 31.367 62.734 0.291 5.23 24 26.7 6.3
23 5 3 2 31.367 62.734 0.291 5.23 48 33.3 19.6
24 6 2 0 32.279 64.557 0.299 4.91 24 42.9 15.4
25 5 4 1 33.177 66.354 0.306 4.63 48 8.7 1.2
26 2 2 6 34.063 68.126 0.313 4.38 24 565.3 2378.2
27 6 3 1 34.938 69.876 0.32 4.16 48 52.0 38.2
28 4 4 4 35.804 71.607 0.327 3.96 8 321.1 231.3
29 5 4 3 36.661 73.321 0.334 3.78 48 31.5 12.8
30 5 5 0 36.661 73.321 0.334 3.78 12 4.8 0.1
31 7 1 0 36.661 73.321 0.334 3.78 24 52.7 17.9
32 6 4 0 37.51 75.02 0.34 3.63 24 45.4 12.7
33 3 3 6 38.352 76.705 0.347 3.49 24 43.7 11.3
34 5 5 2 38.352 76.705 0.347 3.49 24 7.3 0.3
35 7 2 1 38.352 76.705 0.347 3.49 48 52.3 32.4
36 6 4 2 39.189 78.378 0.353 3.36 48 36.6 15.3
37 7 3 0 40.021 80.042 0.359 3.25 24 51.5 14.6
38 6 5 1 41.672 83.345 0.372 3.07 48 24.7 6.3
39 7 3 2 41.672 83.345 0.372 3.07 48 54.2 30.6
40 8 0 0 42.494 84.988 0.378 2.99 6 720.1 659.4
41 1 1 8 43.313 86.626 0.383 2.93 24 16.6 1.4
42 5 5 4 43.313 86.626 0.383 2.93 24 16.8 1.4
43 7 4 1 43.313 86.626 0.383 2.93 48 42.1 17.6
44 4 4 6 44.131 88.262 0.389 2.88 24 30.8 4.6
45 8 2 0 44.131 88.262 0.389 2.88 24 33.7 5.5
46 6 5 3 44.948 89.896 0.395 2.83 48 21.5 4.4
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 0 6.858 13.717 7.49038 170.2 2.4 2.4 5.6
2 2 0 0 9.723 19.445 5.2965 106.9 1.5 1.5 5.6
3 1 1 2 11.937 23.874 4.32457 143.2 2.0 2.0 5.6
4 2 2 0 13.817 27.635 3.74519 81.7 1.2 1.2 5.6
5 3 1 0 15.487 30.974 3.3498 113.4 1.6 1.6 5.6
6 2 2 2 17.008 34.016 3.05794 7077.6 100.0 100.0 5.7
7 3 2 1 18.418 36.835 2.8311 138.0 1.9 1.9 5.7
8 4 0 0 19.74 39.48 2.64825 1012.8 14.3 14.2 5.7
9 3 3 0 20.992 41.985 2.49679 91.0 1.3 1.3 5.7
10 3 3 2 23.332 46.663 2.25844 77.4 1.1 1.1 5.7
11 4 4 0 28.533 57.065 1.8726 4750.6 67.1 65.4 5.8
12 2 2 6 34.063 68.126 1.59695 2378.2 33.6 32.2 5.9
13 4 4 4 35.804 71.607 1.52897 231.3 3.3 3.1 5.9
14 8 0 0 42.494 84.988 1.32413 659.4 9.3 8.6 6.1
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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