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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PYRITE
10, t-pyrite, syn, g-pyrite
Fe(S,As)(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 = 5.428 alpha = 90.0
b = 5.428 beta = 90.0
c = 5.428 gamma = 90.0
Unit cell volume (cub. angs.) = 159.93
Molar volume ( cub.cm/mol.) = 24.08
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 0.3848 0.3848 0.3848 0.0 S = 0.99, As = 0.01
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.3848 0.3848 0.3848
3 2 0.6152 0.6152 0.6152
4 1 0.5 0.0 0.5
5 2 0.1152 0.6152 0.8848
6 2 0.8848 0.3848 0.1152
7 1 0.5 0.5 0.0
8 2 0.1152 0.8848 0.3848
9 2 0.8848 0.1152 0.6152
10 1 0.0 0.5 0.5
11 2 0.3848 0.1152 0.8848
12 2 0.6152 0.8848 0.1152
X-ray density (g/cm cub.) = 5.03
MU (1/cm) = 490.134 Mass attenuation coefficient (cm**2/g) = 97.497
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Fe 3.144 6
2.2682 2
2.2682 2
2.2682 2
2.2682 2
2.2682 2
2.2682 2
2 S ,As 4.368 13
2.1661 2
3.3274 2
3.3274 2
3.0834 2
3.0834 2
3.0834 2
3.0834 2
3.3274 2
3.3274 2
3.0834 2
3.0834 2
3.3274 2
3.3274 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 16.584 33.168 0.16 21.78 8 43.9 1311.1
2 2 0 0 19.243 38.486 0.184 15.73 6 93.9 3253.7
3 2 1 0 21.621 43.243 0.206 12.13 12 58.6 1954.5
4 1 1 2 23.806 47.612 0.226 9.76 24 42.0 1613.8
5 2 2 0 27.781 55.561 0.261 6.87 12 73.3 1729.2
6 2 2 1 29.627 59.255 0.276 5.94 24 6.2 21.5
7 1 1 3 33.13 66.259 0.306 4.65 24 89.5 3490.6
8 2 2 2 34.809 69.617 0.319 4.19 8 64.7 549.6
9 2 3 0 36.452 72.903 0.332 3.83 12 57.4 591.1
10 1 2 3 38.066 76.133 0.345 3.53 24 25.6 216.8
11 3 2 1 38.066 76.133 0.345 3.53 24 42.2 591.1
12 4 0 0 41.235 82.469 0.368 3.11 6 5.8 2.5
13 2 2 3 42.799 85.598 0.38 2.97 24 6.6 12.2
14 4 1 0 42.799 85.598 0.38 2.97 12 10.6 15.7
15 1 1 4 44.357 88.714 0.391 2.86 24 7.8 16.5
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 16.584 33.168 3.13386 1311.1 37.6 39.1 5.6
2 2 0 0 19.243 38.486 2.714 3253.7 93.2 96.6 5.7
3 2 1 0 21.621 43.243 2.42748 1954.5 56.0 57.7 5.7
4 1 1 2 23.806 47.612 2.21597 1613.8 46.2 47.5 5.7
5 2 2 0 27.781 55.561 1.91909 1729.2 49.5 50.3 5.8
6 1 1 3 33.13 66.259 1.6366 3490.6 100.0 100.0 5.9
7 2 2 2 34.809 69.617 1.56693 549.6 15.7 15.7 5.9
8 2 3 0 36.452 72.903 1.50546 591.1 16.9 16.7 6.0
9 3 2 1 38.066 76.133 1.45069 807.8 23.1 22.7 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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