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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SHANDITE
1
Ni(3)Pb(2)S(2)
Rhombohedral * R3(-)m Z = 1
*R3(-)m
11 .4 .1991
Ref.Str.:
Peacock M.A., McAndrew J. (1950)
* Amer. Mineral., 35, 425-439
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.576 alpha = 60.0
b = 5.576 beta = 60.0
c = 5.576 gamma = 60.0
Unit cell volume (cub. angs.) = 122.59
Molar volume ( cub.cm/mol.) = 73.84
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 Pb = 1.00
2 0.5 0.5 0.5 0.0 Pb = 1.00
3 0.5 0.0 0.0 0.0 Ni = 1.00
4 0.285 0.285 0.285 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 0.5 0.5 0.5
3 3 0.5 0.0 0.0
4 4 0.285 0.285 0.285
5 4 0.715 0.715 0.715
6 3 0.0 0.0 0.5
7 3 0.0 0.5 0.0
X-ray density (g/cm cub.) = 8.86
MU (1/cm) = 2468.975 Mass attenuation coefficient (cm**2/g) = 278.53
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Pb 3.696 6
3.2863 4
3.2863 4
3.2863 4
3.2863 4
3.2863 4
3.2863 4
2 Pb 3.696 8
3.6022 4
3.6022 4
3.6022 4
2.9365 4
2.9365 4
3.6022 4
3.6022 4
3.6022 4
3 Ni 3.072 2
2.2811 4
2.2811 4
4 S 4.368 3
3.4795 4
3.4795 4
3.4795 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 0 0 9.741 19.481 0.11 66.95 6 16.3 711.6
2 1 1 1 9.741 19.481 0.11 66.95 2 50.1 2239.0
3 1 1 0 11.266 22.532 0.127 49.51 6 95.0 17831.5
4 1 -1 0 16.039 32.077 0.179 23.42 6 137.0 17542.9
5 2 1 1 16.039 32.077 0.179 23.42 6 128.3 15379.7
6 1 -1 1 18.903 37.807 0.21 16.36 6 61.4 2461.0
7 1 2 2 18.903 37.807 0.21 16.36 6 1.1 0.8
8 2 1 0 18.903 37.807 0.21 16.36 12 32.5 1383.5
9 2 0 0 19.778 39.556 0.22 14.8 6 162.0 15503.9
10 2 2 2 19.778 39.556 0.22 14.8 2 176.4 6125.7
11 2 2 0 23.0 45.999 0.254 10.55 6 186.0 14566.3
12 2 -1 0 25.2 50.4 0.276 8.57 12 12.3 103.5
13 3 1 1 25.2 50.4 0.276 8.57 6 67.1 1540.6
14 3 2 2 25.2 50.4 0.276 8.57 6 36.1 445.9
15 2 -1 1 25.903 51.805 0.284 8.05 12 82.7 4392.8
16 3 2 1 25.903 51.805 0.284 8.05 12 95.3 5841.9
17 -2 1 1 28.59 57.18 0.311 6.43 6 115.5 3426.9
18 2 3 3 28.59 57.18 0.311 6.43 6 93.6 2249.7
19 3 1 0 28.59 57.18 0.311 6.43 12 108.8 6082.5
20 -1 2 2 30.502 61.004 0.329 5.56 6 25.8 147.9
21 1 3 3 30.502 61.004 0.329 5.56 6 26.5 155.5
22 3 0 0 30.502 61.004 0.329 5.56 6 25.8 147.9
23 3 2 0 30.502 61.004 0.329 5.56 12 1.2 0.6
24 3 3 3 30.502 61.004 0.329 5.56 2 60.9 274.4
25 2 -2 0 33.543 67.087 0.359 4.53 6 164.6 4892.5
26 4 2 2 33.543 67.087 0.359 4.53 6 144.1 3750.2
27 1 -2 2 35.302 70.604 0.375 4.07 12 9.7 30.5
28 3 -1 1 35.302 70.604 0.375 4.07 12 29.7 287.9
29 4 3 2 35.302 70.604 0.375 4.07 12 2.1 1.5
30 4 2 1 35.302 70.604 0.375 4.07 12 30.3 298.0
31 3 -1 0 35.88 71.76 0.38 3.95 12 74.3 1741.2
32 3 3 0 35.88 71.76 0.38 3.95 6 85.4 1147.8
33 4 1 1 35.88 71.76 0.38 3.95 6 85.4 1147.8
34 4 3 3 35.88 71.76 0.38 3.95 6 99.4 1556.7
35 3 2 -1 38.155 76.31 0.401 3.52 12 97.9 2693.9
36 4 3 1 38.155 76.31 0.401 3.52 12 84.4 2001.0
37 -3 1 1 39.832 79.664 0.416 3.28 6 40.1 210.0
38 3 4 4 39.832 79.664 0.416 3.28 6 22.9 68.3
39 4 1 0 39.832 79.664 0.416 3.28 12 2.2 1.3
40 2 -2 2 40.387 80.773 0.421 3.21 6 119.2 1820.2
41 2 4 4 40.387 80.773 0.421 3.21 6 143.2 2625.0
42 4 2 0 40.387 80.773 0.421 3.21 12 129.7 4311.7
43 4 0 0 42.591 85.181 0.439 2.99 6 140.0 2335.5
44 4 4 4 42.591 85.181 0.439 2.99 2 116.1 536.2
45 -1 3 3 44.233 88.467 0.453 2.87 6 47.4 257.0
46 4 3 0 44.233 88.467 0.453 2.87 12 26.7 163.1
47 1 4 4 44.233 88.467 0.453 2.87 6 3.0 1.1
48 3 -2 0 44.233 88.467 0.453 2.87 12 7.8 13.9
49 5 2 2 44.233 88.467 0.453 2.87 6 3.0 1.1
50 5 3 3 44.233 88.467 0.453 2.87 6 23.3 62.2
51 3 -2 1 44.78 89.56 0.457 2.84 12 68.2 1053.5
52 5 3 2 44.78 89.56 0.457 2.84 12 91.2 1885.8
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 9.741 19.481 4.55278 2950.6 9.0 9.0 5.6
2 1 1 0 11.266 22.532 3.94283 17831.5 54.2 54.6 5.6
3 1 -1 0 16.039 32.077 2.788 32922.6 100.0 100.0 5.6
4 1 -1 1 18.903 37.807 2.37761 3845.2 11.7 11.6 5.7
5 2 0 0 19.778 39.556 2.27639 21629.5 65.7 65.2 5.7
6 2 2 0 23.0 45.999 1.97141 14566.3 44.2 43.6 5.7
7 3 2 2 25.2 50.4 1.80909 2090.0 6.3 6.2 5.8
8 3 2 1 25.903 51.805 1.76329 10234.7 31.1 30.5 5.8
9 3 1 0 28.59 57.18 1.60965 11759.0 35.7 34.7 5.8
10 3 3 3 30.502 61.004 1.51759 726.3 2.2 2.1 5.8
11 2 -2 0 33.543 67.087 1.394 8642.6 26.3 25.1 5.9
12 4 2 1 35.302 70.604 1.33292 617.9 1.9 1.8 5.9
13 3 -1 0 35.88 71.76 1.31428 5593.5 17.0 16.1 5.9
14 3 2 -1 38.155 76.31 1.24683 4695.0 14.3 13.4 6.0
15 4 2 0 40.387 80.773 1.18881 8756.9 26.6 24.8 6.1
16 4 0 0 42.591 85.181 1.1382 2871.7 8.7 8.0 6.1
17 -1 3 3 44.233 88.467 1.10421 498.3 1.5 1.4 6.2
18 5 3 2 44.78 89.56 1.09354 2939.3 8.9 8.1 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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