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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DIGENITE
3, t-defective fluorite, syn, s-chalcocite, at 300'K, DF
Cu(1.85)S
Cubic F m3m Z = 4
Fm3m
26 .3 .20
Ref.Str.:
Yamamoto K., Kashida S. (1991)
* J. Solid State Chem., 93, 202-211
R: N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.564 alpha = 90.0
b = 5.564 beta = 90.0
c = 5.564 gamma = 90.0
Unit cell volume (cub. angs.) = 172.25
Molar volume ( cub.cm/mol.) = 25.94
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.25 0.25 0.25 0.0 Cu = 0.52, Cu = 0.0
2 0.326 0.326 0.326 0.0 Cu = 0.1 , Cu = 0.0
3 0.0 0.0 0.0 0.0 S = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.25 0.25 0.25
2 2 0.326 0.326 0.326
3 3 0.0 0.0 0.0
4 1 0.75 0.75 0.75
5 2 0.674 0.674 0.674
6 1 0.75 0.25 0.25
7 1 0.75 0.75 0.25
8 1 0.25 0.75 0.25
9 2 0.674 0.326 0.326
10 2 0.674 0.674 0.326
11 2 0.326 0.674 0.326
12 1 0.25 0.75 0.75
13 1 0.25 0.25 0.75
14 1 0.75 0.25 0.75
15 2 0.326 0.674 0.674
16 2 0.326 0.326 0.674
17 2 0.674 0.326 0.674
18 2 0.174 0.326 0.826
19 2 0.174 0.174 0.326
20 2 0.326 0.174 0.826
21 3 0.5 0.0 0.5
22 3 0.5 0.5 0.0
23 3 0.0 0.5 0.5
24 2 0.826 0.674 0.174
25 2 0.826 0.826 0.674
26 2 0.674 0.826 0.174
27 2 0.174 0.674 0.826
28 2 0.826 0.174 0.326
29 2 0.326 0.826 0.826
30 2 0.826 0.674 0.826
31 2 0.826 0.826 0.326
32 2 0.674 0.826 0.826
33 2 0.826 0.326 0.826
34 2 0.174 0.826 0.326
35 2 0.674 0.174 0.826
36 2 0.826 0.326 0.174
37 2 0.174 0.826 0.674
38 2 0.674 0.174 0.174
39 2 0.174 0.326 0.174
40 2 0.174 0.174 0.674
41 2 0.326 0.174 0.174
42 2 0.174 0.674 0.174
43 2 0.826 0.174 0.674
44 2 0.326 0.826 0.174
X-ray density (g/cm cub.) = 5.74
MU (1/cm) = 348.549 Mass attenuation coefficient (cm**2/g) = 60.69
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Cu 3.36 4
2.4093 3
2.4093 3
2.4093 3
2.4093 3
2 Cu ,Cu 3.36 4
3.1417 3
2.2726 3
2.2726 3
2.2726 3
3 S 4.368 12
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
3.9343 3
X-ray diffraction powder data (II), X-Ray W.L. = 1.54056(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 1 1 13.874 27.748 0.156 31.95 8 43.4 1623.8
2 2 0 0 16.074 32.148 0.18 23.31 6 94.9 4243.6
3 2 2 0 23.052 46.104 0.254 10.5 12 156.1 10342.9
4 1 1 3 27.332 54.665 0.298 7.13 24 51.7 1541.2
5 2 2 2 28.657 57.315 0.311 6.4 8 61.7 657.2
6 4 0 0 33.625 67.251 0.359 4.5 6 94.4 811.8
7 3 3 1 37.117 74.234 0.392 3.7 24 6.5 12.5
8 4 2 0 38.252 76.504 0.402 3.5 24 31.8 287.2
9 2 2 4 42.704 85.409 0.44 2.98 24 96.8 2257.0
X-ray diffraction powder data (I)...X-Ray wave length = 1.54056 (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 13.874 27.748 3.21238 1623.8 15.7 16.0 5.6
2 2 0 0 16.074 32.148 2.782 4243.6 41.0 41.6 5.6
3 2 2 0 23.052 46.104 1.96717 10342.9 100.0 100.0 5.7
4 1 1 3 27.332 54.665 1.67761 1541.2 14.9 14.7 5.8
5 2 2 2 28.657 57.315 1.60619 657.2 6.4 6.3 5.8
6 4 0 0 33.625 67.251 1.391 811.8 7.8 7.6 5.9
7 4 2 0 38.252 76.504 1.24415 287.2 2.8 2.6 6.0
8 2 2 4 42.704 85.409 1.13575 2257.0 21.8 20.4 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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