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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SHENZHUANGITE
1, t-chalcopyrite, f-chalcopyrite, sf-proper-chalcopyrite, g-chalcopyrite
(Ni,Cu)FeS(2)
Tetragonal I 4(-)2d Z = 4
I4(-)2d
25 .7 .18
Ref.Str.:
Bindy L., Xie Xiande (2018)
* Eur. J. Mineral., 30, 165-169
L: $Ni2+0.69 Cu1+0.31 Fe2+0.69 Fe3+0.31 S2$
R: Locality - the shocked Suizhou L6 chondrite.
The coordinates of atoms are from chalcopyrite [1]. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.3121 alpha = 90.0
b = 5.3121 beta = 90.0
c = 10.4772 gamma = 90.0
Unit cell volume (cub. angs.) = 295.65
Molar volume ( cub.cm/mol.) = 44.52
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 Ni = 0.69, Cu = 0.31
2 0.0 0.0 0.5 0.0 Fe = 1.00
3 0.2574 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 0.2574 0.25 0.125
4 3 0.25 0.7426 0.875
5 3 0.7426 0.75 0.125
6 3 0.75 0.2574 0.875
7 1 0.5 0.5 0.5
8 2 0.5 0.5 0.0
9 3 0.2426 0.25 0.625
10 3 0.25 0.7574 0.375
11 3 0.7574 0.75 0.625
12 3 0.75 0.2426 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.) = 4.05
MU (1/cm) = 362.308 Mass attenuation coefficient (cm**2/g) = 89.538
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ni ,Cu 3.36 4
2.3127 3
2.3127 3
2.3127 3
2.3127 3
2 Fe 3.144 4
2.2671 3
2.2671 3
2.2671 3
2.2671 3
3 S 4.368 12
3.7026 3
3.7586 3
3.701 3
3.701 3
3.8122 3
3.8122 3
3.7026 3
3.7586 3
3.7586 3
3.7026 3
3.7026 3
3.7586 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 10.882 21.764 0.106 53.22 8 5.1 12.7
2 1 1 0 13.776 27.552 0.133 32.43 4 0.0 0.0
3 1 1 2 17.039 34.077 0.164 20.54 8 206.7 8030.2
4 1 0 3 17.849 35.698 0.171 18.56 8 10.7 19.5
5 2 0 0 19.68 39.36 0.188 14.96 4 84.6 489.8
6 0 0 4 19.968 39.935 0.191 14.49 2 84.3 235.4
7 2 0 2 22.184 44.367 0.211 11.45 8 0.2 0.0
8 2 1 1 22.71 45.42 0.216 10.86 16 11.5 26.5
9 2 1 3 27.088 54.177 0.255 7.27 16 8.1 8.8
10 1 0 5 27.314 54.628 0.257 7.14 8 10.9 7.8
11 2 2 0 28.441 56.882 0.266 6.51 4 232.1 1605.3
12 2 0 4 28.66 57.32 0.268 6.4 8 231.5 3139.4
13 3 0 1 30.818 61.635 0.286 5.44 8 14.4 10.3
14 3 1 0 32.172 64.345 0.298 4.95 8 0.3 0.0
15 3 1 2 33.999 67.998 0.313 4.4 16 160.3 2067.9
16 1 1 6 34.394 68.788 0.316 4.3 8 159.5 1000.4
17 3 0 3 34.497 68.994 0.317 4.27 8 4.4 0.7
18 2 1 5 34.693 69.387 0.318 4.22 16 8.3 5.3
19 2 2 4 35.876 71.752 0.328 3.95 8 71.4 184.0
20 2 0 6 37.808 75.616 0.343 3.58 8 0.1 0.0
21 3 2 1 37.813 75.625 0.343 3.58 16 5.5 2.0
22 1 0 7 38.38 76.76 0.347 3.48 8 7.7 1.9
23 3 1 4 39.24 78.479 0.354 3.36 16 0.3 0.0
24 3 2 3 41.218 82.435 0.368 3.11 16 14.1 11.3
25 3 0 5 41.403 82.806 0.37 3.1 8 4.6 0.6
26 4 0 0 42.34 84.68 0.376 3.01 4 192.9 511.9
27 0 0 8 43.077 86.153 0.382 2.95 2 191.8 248.1
28 4 0 2 44.014 88.028 0.388 2.88 8 0.5 0.0
29 4 1 1 44.386 88.771 0.391 2.86 16 9.6 4.8
30 2 1 7 44.937 89.873 0.395 2.83 16 10.9 6.2
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 17.039 34.077 3.0526 8030.2 100.0 100.0 5.7
2 2 0 0 19.68 39.36 2.65605 489.8 6.1 6.1 5.7
3 0 0 4 19.968 39.935 2.6193 235.4 2.9 2.9 5.7
4 2 2 0 28.441 56.882 1.87811 1605.3 20.0 19.5 5.8
5 2 0 4 28.66 57.32 1.86498 3139.4 39.1 38.1 5.8
6 3 1 2 33.999 67.998 1.59961 2067.9 25.8 24.7 5.9
7 1 1 6 34.394 68.788 1.58346 1000.4 12.5 11.9 5.9
8 2 2 4 35.876 71.752 1.5263 184.0 2.3 2.2 5.9
9 4 0 0 42.34 84.68 1.32802 511.9 6.4 5.9 6.1
10 0 0 8 43.077 86.153 1.30965 248.1 3.1 2.8 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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