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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PYRRHOTITE
5, f-pyrrhotite, s-hexapyrrhotite
FeS
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
8 .6 .11
Ref.Str.:
Alsen N. (1925)
* Geologiska Foereningens i Stockholm Foerhandlingar, 47, 19-73
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 3.43 alpha = 90.0
b = 3.43 beta = 90.0
c = 5.68 gamma = 120.0
Unit cell volume (cub. angs.) = 57.87
Molar volume ( cub.cm/mol.) = 17.43
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 = 0.95, S = 0.05
2 0.3333 0.6667 0.25 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 0.3333 0.6667 0.25
3 1 0.0 0.0 0.5
4 2 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 4.97
MU (1/cm) = 423.346 Mass attenuation coefficient (cm**2/g) = 85.097
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe ,S 3.144 6
2.4369 2
2.4366 2
2.4369 2
2.4369 2
2.4366 2
2.4369 2
2 S 4.368 12
3.43 2
3.43 2
3.43 2
3.43 2
3.43 2
3.43 2
3.4621 2
3.4621 2
3.4625 2
3.4625 2
3.4621 2
3.4621 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 0 0 17.525 35.049 0.168 19.32 6 29.4 2988.5
2 0 0 2 18.358 36.716 0.176 17.45 2 17.3 311.3
3 1 0 1 19.865 39.731 0.19 14.65 12 19.7 2041.9
4 1 0 2 25.832 51.664 0.244 8.1 12 46.4 6239.2
5 1 1 0 31.436 62.873 0.292 5.2 6 51.6 2481.3
6 1 0 3 34.072 68.143 0.313 4.38 12 15.3 368.3
7 2 0 0 37.03 74.06 0.337 3.71 6 22.0 322.0
8 1 1 2 37.537 75.073 0.341 3.62 12 13.3 230.9
9 2 0 1 38.498 76.995 0.348 3.46 12 14.5 262.5
10 0 0 4 39.043 78.086 0.352 3.38 2 46.3 434.0
11 2 0 2 42.814 85.628 0.38 2.97 12 36.2 1392.5
12 1 0 4 44.281 88.561 0.39 2.87 12 19.6 396.0
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 0 0 17.525 35.049 2.97047 2988.5 47.9 48.8 5.7
2 0 0 2 18.358 36.716 2.84 311.3 5.0 5.1 5.7
3 1 0 1 19.865 39.731 2.63224 2041.9 32.7 33.2 5.7
4 1 0 2 25.832 51.664 2.05276 6239.2 100.0 100.0 5.8
5 1 1 0 31.436 62.873 1.715 2481.3 39.8 39.2 5.9
6 1 0 3 34.072 68.143 1.59659 368.3 5.9 5.8 5.9
7 2 0 0 37.03 74.06 1.48523 322.0 5.2 5.0 6.0
8 1 1 2 37.537 75.073 1.46809 230.9 3.7 3.6 6.0
9 2 0 1 38.498 76.995 1.43692 262.5 4.2 4.0 6.0
10 0 0 4 39.043 78.086 1.42 434.0 7.0 6.7 6.0
11 2 0 2 42.814 85.628 1.31612 1392.5 22.3 21.0 6.1
12 1 0 4 44.281 88.561 1.28114 396.0 6.3 5.9 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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