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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CATTIERITE
2, t-pyrite, g-pyrite, DN
CoS(2)
Cubic P a3 Z = 4
R =0.015 NR =968
11 .1 .1992
Ref.Str.:
Pratt J.L.,Bayliss P. (1979)
* Z. Kristallogr.,150,163-167
Reserv:
T.V.Ushakovskaj
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.5387 alpha = 90.0
b = 5.5387 beta = 90.0
c = 5.5387 gamma = 90.0
Unit cell volume (cub. angs.) = 169.91
Molar volume ( cub.cm/mol.) = 25.59
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 0.38 Co = 0.4 , Fe = 0.05, Ni = 0.05
2 0.39 0.39 0.39 0.46 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 0.39 0.39 0.39
3 2 0.61 0.61 0.61
4 1 0.5 0.0 0.5
5 2 0.11 0.61 0.89
6 2 0.89 0.39 0.11
7 1 0.5 0.5 0.0
8 2 0.11 0.89 0.39
9 2 0.89 0.11 0.61
10 1 0.0 0.5 0.5
11 2 0.39 0.11 0.89
12 2 0.61 0.89 0.11
X-ray density (g/cm cub.) = 3.65
MU (1/cm) = 410.684 Mass attenuation coefficient (cm**2/g) = 112.509
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Co ,Fe ,Ni 3.144 6
2.3256 2
2.3256 2
2.3256 2
2.3256 2
2.3256 2
2.3256 2
2 S 4.368 13
2.1105 2
3.3999 2
3.3999 2
3.174 2
3.174 2
3.174 2
3.174 2
3.3999 2
3.3999 2
3.174 2
3.174 2
3.3999 2
3.3999 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 16.243 32.486 0.156 22.78 8 0.0 0.0
2 2 0 0 18.844 37.687 0.181 16.47 6 60.2 1240.0
3 2 1 0 21.168 42.337 0.202 12.72 12 54.4 1562.6
4 1 1 2 23.302 46.604 0.221 10.24 24 39.9 1355.3
5 2 2 0 27.179 54.358 0.255 7.22 12 40.1 482.1
6 2 2 1 28.978 57.957 0.271 6.24 24 8.6 38.8
7 1 1 3 32.385 64.771 0.299 4.88 24 54.1 1187.4
8 2 2 2 34.016 68.032 0.313 4.39 8 33.8 138.8
9 2 3 0 35.61 71.221 0.325 4.0 12 56.9 538.9
10 1 2 3 37.175 74.35 0.338 3.69 24 19.5 116.7
11 3 2 1 37.175 74.35 0.338 3.69 24 42.9 564.0
12 4 0 0 40.239 80.477 0.361 3.23 6 27.7 51.5
13 2 2 3 41.748 83.495 0.372 3.06 24 9.8 24.7
14 4 1 0 41.748 83.495 0.372 3.06 12 14.3 26.1
15 1 1 4 43.248 86.496 0.383 2.94 24 10.8 28.7
16 3 3 1 44.743 89.486 0.393 2.84 24 17.5 72.0
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 2 0 0 18.844 37.687 2.76935 1240.0 79.4 79.7 5.7
2 2 1 0 21.168 42.337 2.47698 1562.6 100.0 100.0 5.7
3 1 1 2 23.302 46.604 2.26116 1355.3 86.7 86.3 5.7
4 2 2 0 27.179 54.358 1.95823 482.1 30.9 30.4 5.8
5 2 2 1 28.978 57.957 1.84623 38.8 2.5 2.4 5.8
6 1 1 3 32.385 64.771 1.66998 1187.4 76.0 73.8 5.9
7 2 2 2 34.016 68.032 1.59889 138.8 8.9 8.6 5.9
8 2 3 0 35.61 71.221 1.53616 538.9 34.5 33.1 5.9
9 3 2 1 37.175 74.35 1.48028 680.6 43.6 41.6 6.0
10 4 0 0 40.239 80.477 1.38468 51.5 3.3 3.1 6.0
11 4 1 0 41.748 83.495 1.34333 50.8 3.2 3.0 6.1
12 1 1 4 43.248 86.496 1.30548 28.7 1.8 1.7 6.1
13 3 3 1 44.743 89.486 1.27066 72.0 4.6 4.2 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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