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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MARCASITE
1, t-marcasite, g-marcasite
FeS(2)
Orthorhombic P nnm Z = 2
Pnnm
12 .5 .1991
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 355
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.436 alpha = 90.0
b = 5.414 beta = 90.0
c = 3.381 gamma = 90.0
Unit cell volume (cub. angs.) = 81.2
Molar volume ( cub.cm/mol.) = 24.45
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 0.2 0.378 0.0 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 0.2 0.378 0.0
3 2 0.8 0.622 0.0
4 1 0.5 0.5 0.5
5 2 0.3 0.878 0.5
6 2 0.7 0.122 0.5
X-ray density (g/cm cub.) = 4.91
MU (1/cm) = 477.11 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
2.2305 2
2.2305 2
2.2506 2
2.2506 2
2.2506 2
2.2506 2
2 S 4.368 14
3.381 2
3.381 2
2.9714 2
4.0404 2
2.2121 2
4.0404 2
3.2222 2
3.2222 2
3.2222 2
3.2222 2
3.1142 2
3.1142 2
3.1142 2
3.1142 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 0 15.11 30.22 0.146 26.62 4 32.6 1719.8
2 0 1 1 18.174 36.348 0.174 17.84 4 7.8 65.6
3 0 2 0 19.295 38.589 0.185 15.63 2 42.9 872.3
4 1 0 1 19.429 38.858 0.186 15.39 4 55.3 2853.7
5 1 1 1 21.802 43.605 0.208 11.9 8 28.8 1196.7
6 1 2 0 22.773 45.547 0.216 10.79 4 40.6 1080.4
7 2 0 0 23.783 47.566 0.225 9.78 2 4.5 6.0
8 2 1 0 25.836 51.673 0.244 8.1 4 16.4 132.3
9 1 2 1 27.96 55.92 0.262 6.77 8 36.4 1086.9
10 2 1 1 30.652 61.303 0.285 5.5 8 56.1 2099.7
11 2 2 0 31.423 62.846 0.291 5.21 4 32.9 342.5
12 0 0 2 31.945 63.891 0.296 5.02 2 70.2 750.6
13 1 3 0 32.35 64.699 0.299 4.89 4 41.0 498.7
14 0 3 1 34.182 68.364 0.314 4.35 4 56.1 832.0
15 2 2 1 35.777 71.555 0.327 3.97 8 20.3 199.2
16 1 1 2 36.146 72.291 0.33 3.89 8 24.0 271.5
17 1 3 1 36.649 73.298 0.334 3.79 8 24.3 271.8
18 0 2 2 38.595 77.19 0.349 3.45 4 31.8 211.6
19 3 1 0 38.834 77.668 0.351 3.41 4 49.9 516.3
20 2 3 0 39.715 79.43 0.357 3.29 4 14.5 42.2
21 1 2 2 40.964 81.928 0.366 3.14 8 31.1 369.6
22 3 0 1 41.318 82.635 0.369 3.1 4 2.9 1.6
23 0 4 0 41.365 82.729 0.369 3.1 2 3.2 1.0
24 2 0 2 41.703 83.406 0.372 3.07 4 2.9 1.5
25 3 1 1 42.89 85.779 0.38 2.96 8 13.1 61.9
26 2 1 2 43.273 86.547 0.383 2.93 8 13.1 60.9
27 3 2 0 43.573 87.145 0.385 2.91 4 18.8 62.4
28 1 4 0 43.704 87.407 0.386 2.9 4 2.3 0.9
29 2 3 1 43.755 87.51 0.387 2.9 8 11.2 44.0
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 0 15.11 30.22 3.4313 1719.8 60.3 60.7 5.6
2 0 1 1 18.174 36.348 2.86774 65.6 2.3 2.3 5.7
3 0 2 0 19.295 38.589 2.707 872.3 30.6 30.6 5.7
4 1 0 1 19.429 38.858 2.68901 2853.7 100.0 100.0 5.7
5 1 1 1 21.802 43.605 2.40831 1196.7 41.9 41.7 5.7
6 1 2 0 22.773 45.547 2.31073 1080.4 37.9 37.6 5.7
7 2 1 0 25.836 51.673 2.05244 132.3 4.6 4.6 5.8
8 1 2 1 27.96 55.92 1.90774 1086.9 38.1 37.3 5.8
9 2 1 1 30.652 61.303 1.75447 2099.7 73.6 71.6 5.8
10 2 2 0 31.423 62.846 1.71565 342.5 12.0 11.6 5.9
11 0 0 2 31.945 63.891 1.6905 750.6 26.3 25.5 5.9
12 1 3 0 32.35 64.699 1.67163 498.7 17.5 16.9 5.9
13 0 3 1 34.182 68.364 1.59207 832.0 29.2 28.0 5.9
14 2 2 1 35.777 71.555 1.52994 199.2 7.0 6.7 5.9
15 1 1 2 36.146 72.291 1.51645 271.5 9.5 9.1 5.9
16 1 3 1 36.649 73.298 1.49848 271.8 9.5 9.1 6.0
17 0 2 2 38.595 77.19 1.43387 211.6 7.4 7.0 6.0
18 3 1 0 38.834 77.668 1.42642 516.3 18.1 17.1 6.0
19 2 3 0 39.715 79.43 1.39984 42.2 1.5 1.4 6.0
20 1 2 2 40.964 81.928 1.36436 369.6 13.0 12.1 6.1
21 3 1 1 42.89 85.779 1.31425 61.9 2.2 2.0 6.1
22 2 1 2 43.273 86.547 1.30487 60.9 2.1 2.0 6.1
23 3 2 0 43.573 87.145 1.29769 62.4 2.2 2.0 6.2
24 2 3 1 43.755 87.51 1.29337 44.0 1.5 1.4 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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