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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PYRITE
9, t-pyrite, syn, g-pyrite
FeS(2)
Cubic P a3 Z = 4
Pa3
10 .6 .11
Ref.Str.:
Rieder M, Crelling J C, Sustai O, Drabek M, Weiss Z, Klementova M. (2007)
* International J. Coal Geol., 71, 115-121
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.416 alpha = 90.0
b = 5.416 beta = 90.0
c = 5.416 gamma = 90.0
Unit cell volume (cub. angs.) = 158.87
Molar volume ( cub.cm/mol.) = 23.92
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 0.3849 0.3849 0.3849 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 0.3849 0.3849 0.3849
3 2 0.6151 0.6151 0.6151
4 1 0.5 0.0 0.5
5 2 0.1151 0.6151 0.8849
6 2 0.8849 0.3849 0.1151
7 1 0.5 0.5 0.0
8 2 0.1151 0.8849 0.3849
9 2 0.8849 0.1151 0.6151
10 1 0.0 0.5 0.5
11 2 0.3849 0.1151 0.8849
12 2 0.6151 0.8849 0.1151
X-ray density (g/cm cub.) = 5.01
MU (1/cm) = 487.716 Mass attenuation coefficient (cm**2/g) = 97.269
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 6
2.2633 2
2.2633 2
2.2633 2
2.2633 2
2.2633 2
2.2633 2
2 S 4.368 13
2.1598 2
3.3201 2
3.3201 2
3.077 2
3.077 2
3.077 2
3.077 2
3.3201 2
3.3201 2
3.077 2
3.077 2
3.3201 2
3.3201 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 16.622 33.243 0.16 21.68 8 44.5 1359.3
2 2 0 0 19.287 38.574 0.185 15.65 6 93.7 3268.4
3 2 1 0 21.672 43.344 0.206 12.06 12 57.5 1895.1
4 1 1 2 23.862 47.724 0.226 9.71 24 41.2 1564.3
5 2 2 0 27.847 55.695 0.261 6.83 12 73.2 1739.0
6 2 2 1 29.7 59.399 0.277 5.91 24 6.1 21.1
7 1 1 3 33.212 66.425 0.306 4.62 24 88.9 3472.3
8 2 2 2 34.897 69.794 0.32 4.17 8 64.7 552.6
9 2 3 0 36.546 73.091 0.333 3.81 12 56.3 572.8
10 1 2 3 38.166 76.332 0.345 3.52 24 25.0 208.5
11 3 2 1 38.166 76.332 0.345 3.52 24 41.4 573.5
12 4 0 0 41.346 82.692 0.369 3.1 6 4.6 1.5
13 2 2 3 42.917 85.834 0.381 2.96 24 6.5 12.0
14 4 1 0 42.917 85.834 0.381 2.96 12 10.5 15.4
15 1 1 4 44.481 88.963 0.392 2.86 24 7.7 16.3
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 16.622 33.243 3.12693 1359.3 39.1 40.8 5.6
2 2 0 0 19.287 38.574 2.708 3268.4 94.1 97.6 5.7
3 2 1 0 21.672 43.344 2.42211 1895.1 54.6 56.3 5.7
4 1 1 2 23.862 47.724 2.21107 1564.3 45.0 46.2 5.7
5 2 2 0 27.847 55.695 1.91485 1739.0 50.1 50.9 5.8
6 1 1 3 33.212 66.425 1.63299 3472.3 100.0 100.0 5.9
7 2 2 2 34.897 69.794 1.56346 552.6 15.9 15.8 5.9
8 2 3 0 36.546 73.091 1.50213 572.8 16.5 16.3 6.0
9 3 2 1 38.166 76.332 1.44749 782.1 22.5 22.1 6.0
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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