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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DIAMOND
4, mathematical model
C
Cubic I a3d Z = 32
Ia3d
15 .11 .10
Ref.Str.:
Fayos J. (1999)
* J. Solid State Chem., 148, 278-285
R: ATOMIC. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.591 alpha = 90.0
b = 4.591 beta = 90.0
c = 4.591 gamma = 90.0
Unit cell volume (cub. angs.) = 96.77
Molar volume ( cub.cm/mol.) = 1.82
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.1625 0.1625 0.1625 0.0 C = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.1625 0.1625 0.1625
2 1 0.8375 0.8375 0.8375
3 1 0.5875 0.4125 0.9125
4 1 0.3375 0.8375 0.6625
5 1 0.9125 0.5875 0.4125
6 1 0.9125 0.0875 0.5875
7 1 0.6625 0.1625 0.3375
8 1 0.5875 0.9125 0.0875
9 1 0.8375 0.1625 0.6625
10 1 0.1625 0.8375 0.3375
11 1 0.4125 0.4125 0.4125
12 1 0.6625 0.8375 0.1625
13 1 0.0875 0.5875 0.9125
14 1 0.0875 0.0875 0.0875
15 1 0.3375 0.1625 0.8375
16 1 0.4125 0.9125 0.5875
17 1 0.3375 0.3375 0.3375
18 1 0.6625 0.6625 0.6625
19 1 0.1625 0.6625 0.8375
20 1 0.8375 0.3375 0.1625
21 1 0.6625 0.3375 0.8375
22 1 0.3375 0.6625 0.1625
23 1 0.8375 0.6625 0.3375
24 1 0.1625 0.3375 0.6625
25 1 0.4125 0.0875 0.9125
26 1 0.0875 0.9125 0.4125
27 1 0.0875 0.4125 0.5875
28 1 0.4125 0.5875 0.0875
29 1 0.5875 0.0875 0.4125
30 1 0.9125 0.9125 0.9125
31 1 0.9125 0.4125 0.0875
32 1 0.5875 0.5875 0.5875
X-ray density (g/cm cub.) = 6.59
MU (1/cm) = 30.33 Mass attenuation coefficient (cm**2/g) = 4.6
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 C 1.848 8
1.6946 1
0.5964 1
1.6946 1
1.3916 1
1.6946 1
1.6593 1
1.6593 1
1.6593 1
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 2 24.266 48.532 0.267 9.34 24 35.6 3027.0
2 2 2 0 28.33 56.661 0.308 6.57 12 16.2 220.3
3 3 2 1 38.886 77.773 0.407 3.41 48 24.6 1060.6
4 4 0 0 42.154 84.307 0.436 3.02 6 34.8 235.3
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 2 24.266 48.532 1.87427 3027.0 100.0 100.0 5.7
2 2 2 0 28.33 56.661 1.62316 220.3 7.3 7.2 5.8
3 3 2 1 38.886 77.773 1.227 1060.6 35.0 33.4 6.0
4 4 0 0 42.154 84.307 1.14775 235.3 7.8 7.3 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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