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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LAURITE
4, t-pyrite, analogue
RuSe(2)
Cubic P a3 Z = 4
Pa3
11 .10 .18
Ref.Str.:
Lutz H.D., Muller B., Schmidt Th., Stingl Th. (1990)
* Acta Cryst., C46, 2003-2005
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.9336 alpha = 90.0
b = 5.9336 beta = 90.0
c = 5.9336 gamma = 90.0
Unit cell volume (cub. angs.) = 208.91
Molar volume ( cub.cm/mol.) = 31.46
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 Ru = 1.00
2 0.3807 0.3807 0.3807 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 0.3807 0.3807 0.3807
3 2 0.6193 0.6193 0.6193
4 1 0.5 0.0 0.5
5 2 0.1193 0.6193 0.8807
6 2 0.8807 0.3807 0.1193
7 1 0.5 0.5 0.0
8 2 0.1193 0.8807 0.3807
9 2 0.8807 0.1193 0.6193
10 1 0.0 0.5 0.5
11 2 0.3807 0.1193 0.8807
12 2 0.6193 0.8807 0.1193
X-ray density (g/cm cub.) = 5.25
MU (1/cm) = 1150.954 Mass attenuation coefficient (cm**2/g) = 219.21
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ru 2.928 6
2.4707 2
2.4707 2
2.4707 2
2.4707 2
2.4707 2
2.4707 2
2 S 4.368 13
2.4532 2
3.6348 2
3.6348 2
3.3475 2
3.3475 2
3.3475 2
3.3475 2
3.6348 2
3.6348 2
3.3475 2
3.3475 2
3.6348 2
3.6348 2
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 1 15.135 30.27 0.146 26.53 8 112.9 6200.0
2 2 0 0 17.547 35.094 0.169 19.26 6 154.4 6310.4
3 2 1 0 19.699 39.398 0.188 14.93 12 62.1 1585.7
4 1 1 2 21.669 43.339 0.206 12.07 24 43.5 1258.1
5 2 2 0 25.237 50.475 0.238 8.54 12 132.3 4113.5
6 2 2 1 26.887 53.774 0.253 7.4 24 3.8 5.9
7 1 1 3 29.998 59.995 0.279 5.77 24 148.6 7014.3
8 2 2 2 31.48 62.959 0.292 5.19 8 121.0 1393.0
9 2 3 0 32.923 65.847 0.304 4.71 12 55.8 402.6
10 1 2 3 34.335 68.671 0.315 4.31 24 30.1 214.8
11 3 2 1 34.335 68.671 0.315 4.31 24 40.1 380.3
12 4 0 0 37.084 74.167 0.337 3.7 6 45.3 104.3
13 2 2 3 38.428 76.857 0.347 3.48 24 3.7 2.6
14 4 1 0 38.428 76.857 0.347 3.48 12 6.5 4.0
15 1 1 4 39.759 79.518 0.358 3.29 24 4.7 4.0
16 3 3 1 41.078 82.155 0.367 3.13 24 89.0 1362.7
17 2 4 0 42.388 84.777 0.377 3.0 12 101.9 856.8
18 4 2 0 42.388 84.777 0.377 3.0 12 101.9 856.8
19 1 2 4 43.693 87.387 0.386 2.9 24 0.4 0.0
20 4 2 1 43.693 87.387 0.386 2.9 24 43.0 295.5
21 3 3 2 44.996 89.992 0.395 2.83 24 30.8 147.7
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 1 15.135 30.27 3.42577 6200.0 88.4 91.4 5.6
2 2 0 0 17.547 35.094 2.9668 6310.4 90.0 92.6 5.7
3 2 1 0 19.699 39.398 2.65359 1585.7 22.6 23.2 5.7
4 1 1 2 21.669 43.339 2.42238 1258.1 17.9 18.3 5.7
5 2 2 0 25.237 50.475 2.09784 4113.5 58.6 59.4 5.8
6 1 1 3 29.998 59.995 1.78905 7014.3 100.0 100.0 5.8
7 2 2 2 31.48 62.959 1.71288 1393.0 19.9 19.8 5.9
8 2 3 0 32.923 65.847 1.64568 402.6 5.7 5.7 5.9
9 3 2 1 34.335 68.671 1.58582 595.1 8.5 8.4 5.9
10 4 0 0 37.084 74.167 1.4834 104.3 1.5 1.5 6.0
11 3 3 1 41.078 82.155 1.36126 1362.7 19.4 18.6 6.1
12 2 4 0 42.388 84.777 1.32679 1713.7 24.4 23.3 6.1
13 4 2 1 43.693 87.387 1.29482 295.5 4.2 4.0 6.2
14 3 3 2 44.996 89.992 1.26505 147.7 2.1 2.0 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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