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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CUBANITE
2, at 200`C, f-cubanite, DN
Cu(1.33)Fe(2.67)S(4)
Cubic F 4(-)3m Z = 1
R =0.048 NR =144
15 .5 .1989
Ref.Str.:
1. Szymanski (1974)
* Z. Kristallogr., 140, 218-239
2. Idem. (1974)
* Ibid., 140-248
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.296 alpha = 90.0
b = 5.296 beta = 90.0
c = 5.296 gamma = 90.0
Unit cell volume (cub. angs.) = 148.54
Molar volume ( cub.cm/mol.) = 89.47
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 S = 1.00
2 0.25 0.25 0.25 0.0 Cu = 0.3 , Fe = 0.6
3 0.75 0.75 0.75 0.0 Cu = 0.03, Fe = 0.06
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 2 0.25 0.25 0.25
3 3 0.75 0.75 0.75
4 1 0.5 0.0 0.5
5 2 0.25 0.75 0.75
6 3 0.75 0.25 0.25
7 1 0.0 0.5 0.5
8 2 0.75 0.75 0.25
9 3 0.25 0.25 0.75
10 1 0.5 0.5 0.0
11 2 0.75 0.25 0.75
12 3 0.25 0.75 0.25
X-ray density (g/cm cub.) = 4.04
MU (1/cm) = 360.013 Mass attenuation coefficient (cm**2/g) = 89.02
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 S 4.368 12
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
3.7448 1
2 Cu ,Fe 3.36 4
2.2932 1
2.2932 1
2.2932 1
2.2932 1
3 Cu ,Fe 3.36 4
2.2932 1
2.2932 1
2.2932 1
2.2932 1
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 17.01 34.019 0.164 20.62 8 89.0 5920.1
2 2 0 0 19.742 39.484 0.189 14.86 6 42.9 744.9
3 2 2 0 28.535 57.071 0.267 6.46 12 117.5 4854.2
4 1 1 3 34.067 68.133 0.313 4.38 24 69.5 2303.6
5 2 2 2 35.808 71.615 0.327 3.96 8 37.4 201.4
6 4 0 0 42.499 84.997 0.378 2.99 6 98.6 792.4
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 17.01 34.019 3.05765 5920.1 100.0 100.0 5.7
2 2 0 0 19.742 39.484 2.648 744.9 12.6 12.5 5.7
3 2 2 0 28.535 57.071 1.87242 4854.2 82.0 79.9 5.8
4 1 1 3 34.067 68.133 1.5968 2303.6 38.9 37.3 5.9
5 2 2 2 35.808 71.615 1.52882 201.4 3.4 3.2 5.9
6 4 0 0 42.499 84.997 1.324 792.4 13.4 12.4 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)
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