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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VELIKITE
1, s-stannite
Cu(3.75)Hg(1.75)S(8)Sn(2)
Tetragonal I 4(-)2m Z = 1
I4(-)2m
22 .3 .1988
Ref.Str.:
Kaplunnik L.N., Pobedimskaja E.A., Belov N.V.(1977)
* Kristallogr., 22, 175-177 [Soviet Physics-Crystallogr., 22, 99-100]
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.542 alpha = 90.0
b = 5.542 beta = 90.0
c = 10.908 gamma = 90.0
Unit cell volume (cub. angs.) = 335.03
Molar volume ( cub.cm/mol.) = 201.8
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 Hg = 0.88, Hg = 0.0
2 0.0 0.0 0.5 0.0 Sn = 1.00
3 0.5 0.0 0.25 0.0 Cu = 0.94, Cu = 0.0
4 0.2435 0.2435 0.3533 0.0 S = 0.99, S = 0.0
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 0.5 0.0 0.25
4 4 0.2435 0.2435 0.3533
5 3 0.0 0.5 0.75
6 4 0.2435 0.7565 0.6467
7 4 0.7565 0.7565 0.3533
8 4 0.7565 0.2435 0.6467
9 3 0.5 0.0 0.75
10 3 0.0 0.5 0.25
11 1 0.5 0.5 0.5
12 2 0.5 0.5 0.0
13 4 0.2565 0.2565 0.8533
14 4 0.2565 0.7435 0.1467
15 4 0.7435 0.7435 0.8533
16 4 0.7435 0.2565 0.1467
X-ray density (g/cm cub.) = 5.36
MU (1/cm) = 851.518 Mass attenuation coefficient (cm**2/g) = 158.94
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Hg ,Hg 3.528 4
2.5695 4
2.5695 4
2.5695 4
2.5695 4
2 Sn 3.408 4
2.4905 4
2.4905 4
2.4905 4
2.4905 4
3 Cu ,Cu 3.36 4
2.2609 4
2.2609 4
2.2609 4
2.2609 4
4 S ,S 4.368 12
4.2808 4
4.1865 4
4.0207 4
3.9201 4
3.9201 4
3.8169 4
4.2808 4
4.1865 4
3.5724 4
3.5724 4
3.5724 4
3.5724 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 0 0 2 8.119 16.238 0.092 97.32 2 90.3 1415.2
2 1 0 1 8.969 17.938 0.101 79.36 8 29.2 481.8
3 1 1 0 11.336 22.672 0.128 48.87 4 116.2 2350.3
4 1 1 2 14.007 28.014 0.157 31.3 8 309.1 21315.4
5 1 0 3 14.677 29.354 0.164 28.34 8 34.8 244.6
6 2 0 0 16.14 32.279 0.18 23.1 4 190.7 2993.3
7 0 0 4 16.407 32.815 0.183 22.29 2 203.7 1648.2
8 2 0 2 18.168 36.335 0.202 17.85 8 126.9 2048.8
9 2 1 1 18.585 37.17 0.207 16.98 16 32.6 257.6
10 1 1 4 20.128 40.257 0.223 14.23 8 108.5 1194.7
11 2 1 3 22.094 44.188 0.244 11.55 16 25.9 110.1
12 1 0 5 22.3 44.599 0.246 11.31 8 29.1 68.5
13 2 2 0 23.149 46.298 0.255 10.4 4 339.7 4274.5
14 2 0 4 23.347 46.695 0.257 10.2 8 327.3 7786.5
15 2 2 2 24.691 49.382 0.271 8.98 8 70.6 318.9
16 3 0 1 25.018 50.036 0.275 8.72 8 33.8 70.9
17 0 0 6 25.068 50.136 0.275 8.68 2 147.5 336.5
18 3 1 0 26.073 52.147 0.285 7.93 8 89.0 448.3
19 3 1 2 27.494 54.988 0.3 7.03 16 255.1 6520.4
20 1 1 6 27.844 55.689 0.303 6.83 8 249.0 3018.5
21 3 0 3 27.885 55.77 0.304 6.81 8 18.9 17.3
22 2 1 5 28.059 56.118 0.305 6.71 16 27.6 72.8
23 2 2 4 28.952 57.904 0.314 6.25 8 178.4 1418.6
24 3 2 1 30.403 60.807 0.329 5.6 16 21.9 38.3
25 2 0 6 30.447 60.895 0.329 5.59 8 31.9 40.4
26 1 0 7 30.896 61.792 0.333 5.41 8 23.7 21.6
27 3 1 4 31.498 62.995 0.339 5.18 16 90.2 601.0
28 3 2 3 32.961 65.923 0.353 4.7 16 33.9 77.0
29 3 0 5 33.119 66.238 0.355 4.65 8 25.1 20.9
30 4 0 0 33.777 67.553 0.361 4.46 4 292.5 1359.7
31 0 0 8 34.397 68.795 0.367 4.29 2 254.7 496.3
32 4 0 2 35.003 70.006 0.372 4.14 8 60.8 109.2
33 4 1 1 35.268 70.536 0.375 4.08 16 25.4 37.6
34 2 2 6 35.309 70.617 0.375 4.07 8 126.9 467.2
35 2 1 7 35.725 71.45 0.379 3.98 16 28.1 44.8
36 3 3 0 36.134 72.269 0.383 3.89 4 78.6 85.6
37 1 1 8 36.737 73.475 0.388 3.77 8 96.7 251.1
38 3 3 2 37.327 74.654 0.394 3.66 8 223.8 1306.0
39 3 1 6 37.625 75.25 0.396 3.61 16 218.7 2459.5
40 4 1 3 37.66 75.32 0.397 3.6 16 27.7 39.5
41 3 2 5 37.809 75.617 0.398 3.58 16 26.3 35.3
42 4 2 0 38.432 76.863 0.403 3.47 8 148.6 546.7
43 4 0 4 38.579 77.159 0.405 3.45 8 157.3 608.9
44 2 0 8 39.022 78.044 0.409 3.39 8 181.1 791.3
45 4 2 2 39.6 79.2 0.414 3.31 16 91.6 395.0
46 3 0 7 40.292 80.585 0.42 3.22 8 32.1 23.7
47 1 0 9 40.584 81.168 0.422 3.18 8 25.5 14.8
48 3 3 4 40.832 81.664 0.424 3.16 8 79.7 142.9
49 4 1 5 42.307 84.615 0.437 3.01 16 26.3 29.8
50 4 2 4 43.059 86.118 0.443 2.95 16 252.9 2688.4
51 2 2 8 43.492 86.984 0.447 2.92 8 228.1 1081.7
52 4 3 1 44.309 88.618 0.453 2.87 16 29.3 35.0
53 5 0 1 44.309 88.618 0.453 2.87 8 16.2 5.4
54 4 0 6 44.347 88.694 0.454 2.86 8 115.4 272.0
55 3 2 7 44.741 89.482 0.457 2.84 16 16.3 10.8
56 0 0 10 44.923 89.847 0.458 2.83 2 11.2 0.6
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 0 0 2 8.119 16.238 5.454 1415.2 6.6 6.7 5.6
2 1 0 1 8.969 17.938 4.94087 481.8 2.3 2.3 5.6
3 1 1 0 11.336 22.672 3.91879 2350.3 11.0 11.1 5.6
4 1 1 2 14.007 28.014 3.18247 21315.4 100.0 100.0 5.6
5 1 0 3 14.677 29.354 3.04011 244.6 1.1 1.1 5.6
6 2 0 0 16.14 32.279 2.771 2993.3 14.0 14.0 5.6
7 0 0 4 16.407 32.815 2.727 1648.2 7.7 7.7 5.6
8 2 0 2 18.168 36.335 2.47043 2048.8 9.6 9.5 5.7
9 2 1 1 18.585 37.17 2.41686 257.6 1.2 1.2 5.7
10 1 1 4 20.128 40.257 2.23837 1194.7 5.6 5.5 5.7
11 2 2 0 23.149 46.298 1.95939 4274.5 20.1 19.7 5.7
12 2 0 4 23.347 46.695 1.94365 7786.5 36.5 35.9 5.7
13 2 2 2 24.691 49.382 1.844 318.9 1.5 1.5 5.7
14 0 0 6 25.068 50.136 1.818 336.5 1.6 1.5 5.7
15 3 1 0 26.073 52.147 1.75253 448.3 2.1 2.1 5.8
16 3 1 2 27.494 54.988 1.66851 6520.4 30.6 29.7 5.8
17 1 1 6 27.844 55.689 1.64917 3018.5 14.2 13.8 5.8
18 2 2 4 28.952 57.904 1.59123 1418.6 6.7 6.4 5.8
19 3 1 4 31.498 62.995 1.47433 601.0 2.8 2.7 5.9
20 4 0 0 33.777 67.553 1.3855 1359.7 6.4 6.1 5.9
21 0 0 8 34.397 68.795 1.3635 496.3 2.3 2.2 5.9
22 2 2 6 35.309 70.617 1.33271 467.2 2.2 2.1 5.9
23 1 1 8 36.737 73.475 1.28778 251.1 1.2 1.1 6.0
24 3 3 2 37.327 74.654 1.27034 1306.0 6.1 5.8 6.0
25 3 1 6 37.625 75.25 1.26174 2459.5 11.5 10.9 6.0
26 4 2 0 38.432 76.863 1.23923 546.7 2.6 2.4 6.0
27 4 0 4 38.579 77.159 1.23522 608.9 2.9 2.7 6.0
28 2 0 8 39.022 78.044 1.22341 791.3 3.7 3.5 6.0
29 4 2 2 39.6 79.2 1.20843 395.0 1.9 1.7 6.0
30 4 2 4 43.059 86.118 1.1282 2688.4 12.6 11.6 6.1
31 2 2 8 43.492 86.984 1.11919 1081.7 5.1 4.6 6.1
32 4 0 6 44.347 88.694 1.10197 272.0 1.3 1.2 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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