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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DZHARKENITE
1, t-pyrite
FeSe(2)
Cubic P a3 Z = 4
Pa3
25 .6 .1996
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 346-347
Ref.Composition & Lattice:
Mandarino J. A. (1995)
* Eur. J. Mineral., 7, 448-455, IMA No.93-054
Reserv:
S.O.L.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.783 alpha = 90.0
b = 5.783 beta = 90.0
c = 5.783 gamma = 90.0
Unit cell volume (cub. angs.) = 193.4
Molar volume ( cub.cm/mol.) = 29.12
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 Fe = 1.00
2 0.386 0.386 0.386 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 0.386 0.386 0.386
3 2 0.614 0.614 0.614
4 1 0.5 0.0 0.5
5 2 0.114 0.614 0.886
6 2 0.886 0.386 0.114
7 1 0.5 0.5 0.0
8 2 0.114 0.886 0.386
9 2 0.886 0.114 0.614
10 1 0.0 0.5 0.5
11 2 0.386 0.114 0.886
12 2 0.614 0.886 0.114
X-ray density (g/cm cub.) = 7.34
MU (1/cm) = 860.293 Mass attenuation coefficient (cm**2/g) = 117.219
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.276 6
2.4191 2
2.4191 2
2.4191 2
2.4191 2
2.4191 2
2.4191 2
2 Se 4.632 13
2.2838 2
3.5459 2
3.5459 2
3.2917 2
3.2917 2
3.2917 2
3.2917 2
3.5459 2
3.5459 2
3.2917 2
3.2917 2
3.5459 2
3.5459 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 15.539 31.078 0.15 25.07 8 12.9 88.8
2 2 0 0 18.02 36.039 0.173 18.17 6 115.0 3853.6
3 2 1 0 20.234 40.468 0.193 14.07 12 141.7 9058.7
4 1 1 2 22.263 44.527 0.212 11.35 24 103.8 7857.0
5 2 2 0 25.943 51.886 0.245 8.02 12 78.0 1566.2
6 2 2 1 27.646 55.293 0.259 6.94 24 17.7 139.3
7 1 1 3 30.863 61.726 0.287 5.42 24 127.7 5669.8
8 2 2 2 32.398 64.796 0.3 4.87 8 67.5 475.5
9 2 3 0 33.895 67.79 0.312 4.43 12 152.1 3287.5
10 1 2 3 35.361 70.722 0.324 4.06 24 64.1 1071.3
11 3 2 1 35.361 70.722 0.324 4.06 24 112.9 3321.7
12 4 0 0 38.22 76.44 0.346 3.51 6 107.0 644.4
13 2 2 3 39.622 79.245 0.356 3.3 24 19.7 82.4
14 4 1 0 39.622 79.245 0.356 3.3 12 30.9 101.3
15 1 1 4 41.012 82.023 0.367 3.14 24 23.0 106.5
16 3 3 1 42.392 84.783 0.377 3.0 24 20.1 77.6
17 2 4 0 43.765 87.531 0.387 2.9 12 34.8 112.8
18 4 2 0 43.765 87.531 0.387 2.9 12 34.8 112.8
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 18.02 36.039 2.8915 3853.6 42.5 42.7 5.7
2 2 1 0 20.234 40.468 2.58624 9058.7 100.0 100.0 5.7
3 1 1 2 22.263 44.527 2.3609 7857.0 86.7 86.4 5.7
4 2 2 0 25.943 51.886 2.0446 1566.2 17.3 17.1 5.8
5 2 2 1 27.646 55.293 1.92767 139.3 1.5 1.5 5.8
6 1 1 3 30.863 61.726 1.74364 5669.8 62.6 61.0 5.8
7 2 2 2 32.398 64.796 1.66941 475.5 5.2 5.1 5.9
8 2 3 0 33.895 67.79 1.60392 3287.5 36.3 35.0 5.9
9 3 2 1 35.361 70.722 1.54557 4393.0 48.5 46.5 5.9
10 4 0 0 38.22 76.44 1.44575 644.4 7.1 6.7 6.0
11 4 1 0 39.622 79.245 1.40258 183.8 2.0 1.9 6.0
12 1 1 4 41.012 82.023 1.36307 106.5 1.2 1.1 6.1
13 2 4 0 43.765 87.531 1.29312 225.7 2.5 2.3 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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