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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CHALCOPYRITE
4, t-chalcopyrite, at 4.2'K, f-chalcopyrite, sf-proper-chalcopyrite, g-chalcopyrite
CuFeS(2)
Tetragonal I 4(-)2d Z = 4
I4(-)2d
23 .6 .14
Ref.Str.:
Knight K S, Marshall W G, Zochowski S W. (2011)
* Canad. Mineral., 49, 1015-1034
R: from Palabora mine, South Africa.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.2856 alpha = 90.0
b = 5.2856 beta = 90.0
c = 10.4192 gamma = 90.0
Unit cell volume (cub. angs.) = 291.09
Molar volume ( cub.cm/mol.) = 43.83
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 0.0 Cu = 1.00
2 0.0 0.0 0.5 0.0 Fe = 1.00
3 0.2529 0.25 0.125 0.0 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 0.0 0.0 0.5
3 3 0.2529 0.25 0.125
4 3 0.25 0.7471 0.875
5 3 0.7471 0.75 0.125
6 3 0.75 0.2529 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.2471 0.25 0.625
10 3 0.25 0.7529 0.375
11 3 0.7529 0.75 0.625
12 3 0.75 0.2471 0.375
13 1 0.0 0.5 0.25
14 2 0.0 0.5 0.75
15 1 0.5 0.0 0.75
16 2 0.5 0.0 0.25
X-ray density (g/cm cub.) = 4.19
MU (1/cm) = 384.463 Mass attenuation coefficient (cm**2/g) = 91.843
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu 3.36 4
2.2867 3
2.2867 3
2.2867 3
2.2867 3
2 Fe 3.144 4
2.269 3
2.269 3
2.269 3
2.269 3
3 S 4.368 12
3.6998 3
3.7217 3
3.7159 3
3.7159 3
3.7592 3
3.7592 3
3.6998 3
3.7217 3
3.7217 3
3.6998 3
3.6998 3
3.7217 3
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 0 1 10.938 21.877 0.106 52.65 8 10.4 53.9
2 1 1 0 13.846 27.693 0.134 32.08 4 0.0 0.0
3 1 1 2 17.13 34.26 0.165 20.3 8 213.1 8703.8
4 1 0 3 17.949 35.897 0.172 18.33 8 14.9 38.4
5 2 0 0 19.782 39.565 0.189 14.79 4 92.8 601.3
6 0 0 4 20.084 40.167 0.192 14.3 2 92.7 290.4
7 2 0 2 22.303 44.607 0.212 11.31 8 0.0 0.0
8 2 1 1 22.831 45.662 0.217 10.73 16 16.3 54.1
9 2 1 3 27.24 54.481 0.256 7.18 16 15.9 34.4
10 1 0 5 27.477 54.954 0.258 7.04 8 17.3 20.0
11 2 2 0 28.597 57.193 0.268 6.43 4 242.8 1789.0
12 2 0 4 28.826 57.651 0.27 6.32 8 242.0 3493.5
13 3 0 1 30.99 61.979 0.288 5.37 8 19.3 18.9
14 3 1 0 32.353 64.706 0.299 4.89 8 0.0 0.0
15 3 1 2 34.195 68.389 0.314 4.35 16 170.8 2394.1
16 1 1 6 34.609 69.217 0.317 4.24 8 170.0 1156.5
17 3 0 3 34.699 69.398 0.318 4.22 8 15.9 10.0
18 2 1 5 34.905 69.81 0.32 4.17 16 17.2 23.3
19 2 2 4 36.092 72.183 0.329 3.9 8 83.1 254.4
20 3 2 1 38.036 76.072 0.344 3.54 16 16.3 17.7
21 2 0 6 38.049 76.097 0.345 3.54 8 0.0 0.0
22 1 0 7 38.631 77.262 0.349 3.44 8 17.5 9.9
23 3 1 4 39.482 78.964 0.355 3.32 16 0.0 0.0
24 3 2 3 41.474 82.947 0.37 3.09 16 20.0 23.4
25 3 0 5 41.668 83.336 0.372 3.07 8 16.4 7.8
26 4 0 0 42.602 85.204 0.378 2.99 4 205.6 595.8
27 0 0 8 43.376 86.752 0.384 2.93 2 204.0 287.5
28 4 0 2 44.294 88.587 0.39 2.87 8 0.1 0.0
29 4 1 1 44.668 89.335 0.393 2.85 16 17.8 17.0
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 2 17.13 34.26 3.03681 8703.8 100.0 100.0 5.7
2 2 0 0 19.782 39.565 2.64282 601.3 6.9 6.9 5.7
3 0 0 4 20.084 40.167 2.60479 290.4 3.3 3.3 5.7
4 2 2 0 28.597 57.193 1.86875 1789.0 20.6 20.0 5.8
5 2 0 4 28.826 57.651 1.85516 3493.5 40.1 39.1 5.8
6 3 1 2 34.195 68.389 1.59155 2394.1 27.5 26.3 5.9
7 1 1 6 34.609 69.217 1.57484 1156.5 13.3 12.7 5.9
8 2 2 4 36.092 72.183 1.51841 254.4 2.9 2.8 5.9
9 4 0 0 42.602 85.204 1.32141 595.8 6.8 6.3 6.1
10 0 0 8 43.376 86.752 1.3024 287.5 3.3 3.0 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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