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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BERZELIANITE
1, t-defective fluorite, f-berzelianite, DF
Cu(1.8)Se
Cubic F m3m Z = 4
R =0.031 NR =12
30 .3 .1992
Ref.Str.:
Heyding R.D., Murray R.M. (1976)
* Canad. J. Chem., 54, 841-848
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 5.765 alpha = 90.0
b = 5.765 beta = 90.0
c = 5.765 gamma = 90.0
Unit cell volume (cub. angs.) = 191.6
Molar volume ( cub.cm/mol.) = 28.85
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 = 0.64, Cu = 0.0
2 0.3333 0.3333 0.3333 0.0 Cu = 0.06, Cu = 0.0
3 0.0 0.0 0.0 0.0 Se = 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 0.3333 0.3333 0.3333
3 3 0.0 0.0 0.0
4 1 0.75 0.75 0.75
5 2 0.6667 0.6667 0.6667
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 0.6667 0.3333 0.3333
10 2 0.6667 0.6667 0.3333
11 2 0.3333 0.6667 0.3333
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 0.3333 0.6667 0.6667
16 2 0.3333 0.3333 0.6667
17 2 0.6667 0.3333 0.6667
18 2 0.1667 0.3333 0.8333
19 2 0.1667 0.1667 0.3333
20 2 0.3333 0.1667 0.8333
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 0.8333 0.6667 0.1667
25 2 0.8333 0.8333 0.6667
26 2 0.6667 0.8333 0.1667
27 2 0.1667 0.6667 0.8333
28 2 0.8333 0.1667 0.3333
29 2 0.3333 0.8333 0.8333
30 2 0.8333 0.6667 0.8333
31 2 0.8333 0.8333 0.3333
32 2 0.6667 0.8333 0.8333
33 2 0.8333 0.3333 0.8333
34 2 0.1667 0.8333 0.3333
35 2 0.6667 0.1667 0.8333
36 2 0.8333 0.3333 0.1667
37 2 0.1667 0.8333 0.6667
38 2 0.6667 0.1667 0.1667
39 2 0.1667 0.3333 0.1667
40 2 0.1667 0.1667 0.6667
41 2 0.3333 0.1667 0.1667
42 2 0.1667 0.6667 0.1667
43 2 0.8333 0.1667 0.6667
44 2 0.3333 0.8333 0.1667
X-ray density (g/cm cub.) = 6.63
MU (1/cm) = 456.305 Mass attenuation coefficient (cm**2/g) = 68.78
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Cu ,Cu 3.492 4
2.4963 3
2.4963 3
2.4963 3
2.4963 3
2 Cu ,Cu 3.492 4
3.3284 3
2.3536 3
2.3536 3
2.3536 3
3 Se 4.632 12
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 3
4.0765 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 13.381 26.762 0.15 34.49 8 107.3 8661.1
2 2 0 0 15.499 30.999 0.173 25.21 6 37.5 580.3
3 2 2 0 22.205 44.409 0.245 11.42 12 222.9 18549.9
4 1 1 3 26.305 52.609 0.288 7.78 24 101.6 5244.9
5 2 2 2 27.571 55.142 0.3 6.99 8 23.2 82.3
6 4 0 0 32.307 64.614 0.347 4.9 6 166.8 2228.8
7 3 3 1 35.62 71.24 0.378 4.0 24 62.3 1014.0
8 4 2 0 36.694 73.387 0.388 3.78 24 7.8 15.1
9 2 2 4 40.887 81.774 0.425 3.15 24 161.8 5388.9
10 1 1 5 43.969 87.939 0.451 2.89 24 68.3 881.4
11 3 3 3 43.969 87.939 0.451 2.89 8 104.9 691.6
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 13.381 26.762 3.32842 8661.1 46.7 47.5 5.6
2 2 0 0 15.499 30.999 2.8825 580.3 3.1 3.2 5.6
3 2 2 0 22.205 44.409 2.03824 18549.9 100.0 100.0 5.7
4 1 1 3 26.305 52.609 1.73821 5244.9 28.3 28.0 5.8
5 4 0 0 32.307 64.614 1.44125 2228.8 12.0 11.7 5.9
6 3 3 1 35.62 71.24 1.32258 1014.0 5.5 5.3 5.9
7 2 2 4 40.887 81.774 1.17678 5388.9 29.1 27.3 6.1
8 1 1 5 43.969 87.939 1.10947 1573.0 8.5 7.9 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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