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
7, t-pyrite, g-pyrite
FeS(2)
Cubic P a3 Z = 4
Pa3
3 .6 .11
Ref.Str.:
Oftedal I. (1928)
* Zeitschrift fur Physikalische Chemie, 135, 291-299
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.414 alpha = 90.0
b = 5.414 beta = 90.0
c = 5.414 gamma = 90.0
Unit cell volume (cub. angs.) = 158.69
Molar volume ( cub.cm/mol.) = 23.9
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 0.625 0.625 0.625 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 0.625 0.625 0.625
3 2 0.375 0.375 0.375
4 1 0.5 0.0 0.5
5 2 0.875 0.375 0.125
6 2 0.125 0.625 0.875
7 1 0.5 0.5 0.0
8 2 0.875 0.125 0.625
9 2 0.125 0.875 0.375
10 1 0.0 0.5 0.5
11 2 0.625 0.875 0.125
12 2 0.375 0.125 0.875
X-ray density (g/cm cub.) = 5.02
MU (1/cm) = 488.257 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
2.2445 2
2.2445 2
2.2445 2
2.2445 2
2.2445 2
2.2445 2
2 S 4.368 13
2.3443 2
3.3154 2
3.3154 2
3.0265 2
3.0265 2
3.0265 2
3.0265 2
3.3154 2
3.3154 2
3.0265 2
3.0265 2
3.3154 2
3.3154 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 16.628 33.256 0.16 21.66 8 51.1 1797.9
2 2 0 0 19.295 38.589 0.185 15.63 6 82.3 2523.0
3 2 1 0 21.68 43.36 0.207 12.05 12 61.9 2198.8
4 1 1 2 23.871 47.743 0.226 9.7 24 41.8 1614.9
5 2 2 0 27.859 55.717 0.261 6.82 12 72.0 1684.4
6 2 2 1 29.712 59.424 0.277 5.9 24 0.0 0.0
7 1 1 3 33.226 66.453 0.306 4.62 24 91.5 3683.7
8 2 2 2 34.912 69.823 0.32 4.17 8 64.5 550.8
9 2 3 0 36.561 73.123 0.333 3.8 12 48.5 427.0
10 1 2 3 38.182 76.365 0.346 3.51 24 33.7 380.4
11 3 2 1 38.182 76.365 0.346 3.51 24 33.7 380.4
12 4 0 0 41.365 82.729 0.369 3.1 6 6.6 3.2
13 2 2 3 42.937 85.873 0.381 2.96 24 0.0 0.0
14 4 1 0 42.937 85.873 0.381 2.96 12 0.0 0.0
15 1 1 4 44.502 89.004 0.392 2.85 24 0.0 0.0
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 16.628 33.256 3.12577 1797.9 48.8 50.8 5.6
2 2 0 0 19.295 38.589 2.707 2523.0 68.5 71.0 5.7
3 2 1 0 21.68 43.36 2.42121 2198.8 59.7 61.6 5.7
4 1 1 2 23.871 47.743 2.21026 1614.9 43.8 45.0 5.7
5 2 2 0 27.859 55.717 1.91414 1684.4 45.7 46.5 5.8
6 1 1 3 33.226 66.453 1.63238 3683.7 100.0 100.0 5.9
7 2 2 2 34.912 69.823 1.56289 550.8 15.0 14.9 5.9
8 2 3 0 36.561 73.123 1.50157 427.0 11.6 11.5 6.0
9 1 2 3 38.182 76.365 1.44695 760.8 20.7 20.3 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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