Institute of Experimental Mineralogy
Russian Academy of Sciences
-------------------------------------------------
142432, Chernogolovka, Moscow district
A.V. Chichagov +7(496)52-22320
***
*** W W W - X R A Y P O L ***
***********************
PYRRHOTITE
6, 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 = 5.79 gamma = 120.0
Unit cell volume (cub. angs.) = 58.99
Molar volume ( cub.cm/mol.) = 17.77
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 0.3333 0.6667 0.25 0.0 S = 0.95, Fe = 0.05
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.) = 5.01
MU (1/cm) = 407.359 Mass attenuation coefficient (cm**2/g) = 81.241
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 6
2.453 2
2.4528 2
2.453 2
2.453 2
2.4528 2
2.453 2
2 S ,Fe 4.368 12
3.43 2
3.43 2
3.43 2
3.43 2
3.43 2
3.43 2
3.5074 2
3.5074 2
3.5077 2
3.5077 2
3.5074 2
3.5074 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 29.8 2966.2
2 0 0 2 17.997 35.994 0.173 18.22 2 17.3 314.2
3 1 0 1 19.781 39.563 0.189 14.79 12 20.5 2151.6
4 1 0 2 25.558 51.117 0.241 8.3 12 47.8 6553.5
5 1 1 0 31.436 62.873 0.292 5.2 6 53.2 2535.4
6 1 0 3 33.551 67.103 0.309 4.52 12 16.1 403.3
7 2 0 0 37.03 74.06 0.337 3.71 6 22.4 319.9
8 1 1 2 37.315 74.63 0.339 3.66 12 13.4 226.6
9 0 0 4 38.165 76.331 0.345 3.52 2 48.3 471.0
10 2 0 1 38.443 76.886 0.348 3.47 12 15.1 274.7
11 2 0 2 42.599 85.198 0.378 2.99 12 37.2 1427.4
12 1 0 4 43.424 86.849 0.384 2.92 12 20.2 411.3
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 0 0 17.525 35.049 2.97047 2966.2 45.3 46.0 5.7
2 0 0 2 17.997 35.994 2.895 314.2 4.8 4.9 5.7
3 1 0 1 19.781 39.563 2.64294 2151.6 32.8 33.3 5.7
4 1 0 2 25.558 51.117 2.07324 6553.5 100.0 100.0 5.8
5 1 1 0 31.436 62.873 1.715 2535.4 38.7 38.1 5.9
6 1 0 3 33.551 67.103 1.6184 403.3 6.2 6.0 5.9
7 2 0 0 37.03 74.06 1.48523 319.9 4.9 4.7 6.0
8 1 1 2 37.315 74.63 1.47552 226.6 3.5 3.3 6.0
9 0 0 4 38.165 76.331 1.4475 471.0 7.2 6.9 6.0
10 2 0 1 38.443 76.886 1.43866 274.7 4.2 4.0 6.0
11 2 0 2 42.599 85.198 1.32147 1427.4 21.8 20.5 6.1
12 1 0 4 43.424 86.849 1.30123 411.3 6.3 5.9 6.1
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)
|