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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TROGTALITE
1, t-pyrite, f-trogtalite, g-trogtalite
CoSe(2)
Cubic P a3 Z = 4
Pa3
27 .4 .1992
Ref.Str.:
Wyckoff R.W.G. (1964)
* Crystal Structures, 1, 346-348
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.8588 alpha = 90.0
b = 5.8588 beta = 90.0
c = 5.8588 gamma = 90.0
Unit cell volume (cub. angs.) = 201.11
Molar volume ( cub.cm/mol.) = 30.28
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 Co = 1.00
2 0.38 0.38 0.38 0.0 Se = 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 0.38 0.38 0.38
3 2 0.62 0.62 0.62
4 1 0.5 0.0 0.5
5 2 0.12 0.62 0.88
6 2 0.88 0.38 0.12
7 1 0.5 0.5 0.0
8 2 0.12 0.88 0.38
9 2 0.88 0.12 0.62
10 1 0.0 0.5 0.5
11 2 0.38 0.12 0.88
12 2 0.62 0.88 0.12
X-ray density (g/cm cub.) = 7.16
MU (1/cm) = 848.863 Mass attenuation coefficient (cm**2/g) = 118.558
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Co 3.252 6
2.4383 2
2.4383 2
2.4383 2
2.4383 2
2.4383 2
2.4383 2
2 Se 4.632 13
2.4355 2
3.5887 2
3.5887 2
3.3018 2
3.3018 2
3.3018 2
3.3018 2
3.5887 2
3.5887 2
3.3018 2
3.3018 2
3.5887 2
3.5887 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 15.333 30.666 0.148 25.8 8 1.2 0.7
2 2 0 0 17.779 35.557 0.171 18.72 6 102.7 2929.4
3 2 1 0 19.961 39.922 0.191 14.5 12 149.4 9605.2
4 1 1 2 21.96 43.92 0.209 11.71 24 105.9 7791.2
5 2 2 0 25.583 51.166 0.241 8.28 12 79.5 1551.7
6 2 2 1 27.259 54.517 0.256 7.17 24 8.5 30.8
7 1 1 3 30.421 60.842 0.283 5.6 24 137.7 6299.3
8 2 2 2 31.929 63.857 0.296 5.03 8 71.5 508.4
9 2 3 0 33.398 66.797 0.308 4.57 12 141.8 2725.1
10 1 2 3 34.837 69.673 0.319 4.18 24 79.0 1551.3
11 3 2 1 34.837 69.673 0.319 4.18 24 101.7 2570.5
12 4 0 0 37.639 75.277 0.341 3.6 6 109.1 636.7
13 2 2 3 39.011 78.022 0.352 3.39 24 8.4 14.1
14 4 1 0 39.011 78.022 0.352 3.39 12 14.9 22.3
15 1 1 4 40.37 80.74 0.362 3.21 24 10.7 21.8
16 3 3 1 41.718 83.437 0.372 3.06 24 11.9 25.8
17 2 4 0 43.06 86.119 0.382 2.95 12 50.4 222.6
18 4 2 0 43.06 86.119 0.382 2.95 12 50.4 222.6
19 1 2 4 44.396 88.793 0.391 2.86 24 0.9 0.1
20 4 2 1 44.396 88.793 0.391 2.86 24 111.6 2112.8
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 2 0 0 17.779 35.557 2.9294 2929.4 30.5 30.6 5.7
2 2 1 0 19.961 39.922 2.62013 9605.2 100.0 100.0 5.7
3 1 1 2 21.96 43.92 2.39184 7791.2 81.1 80.8 5.7
4 2 2 0 25.583 51.166 2.0714 1551.7 16.2 16.0 5.8
5 1 1 3 30.421 60.842 1.76649 6299.3 65.6 63.9 5.8
6 2 2 2 31.929 63.857 1.69129 508.4 5.3 5.1 5.9
7 2 3 0 33.398 66.797 1.62494 2725.1 28.4 27.4 5.9
8 3 2 1 34.837 69.673 1.56583 4121.8 42.9 41.2 5.9
9 4 0 0 37.639 75.277 1.4647 636.7 6.6 6.3 6.0
10 2 4 0 43.06 86.119 1.31007 445.2 4.6 4.3 6.1
11 4 2 1 44.396 88.793 1.27849 2112.8 22.0 20.2 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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