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
7, mathematical model
C
Cubic F d3m Z = 8
Fd3m
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 = 3.567 alpha = 90.0
b = 3.567 beta = 90.0
c = 3.567 gamma = 90.0
Unit cell volume (cub. angs.) = 45.38
Molar volume ( cub.cm/mol.) = 3.42
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 C = 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 1 0.75 0.75 0.25
3 1 0.0 0.5 0.5
4 1 0.25 0.75 0.75
5 1 0.75 0.25 0.75
6 1 0.5 0.0 0.5
7 1 0.25 0.25 0.25
8 1 0.5 0.5 0.0
X-ray density (g/cm cub.) = 3.51
MU (1/cm) = 16.167 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 4
1.5446 1
1.5446 1
1.5446 1
1.5446 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 1 21.964 43.929 0.243 11.71 8 17.2 1350.2
2 2 2 0 37.647 75.293 0.396 3.6 12 15.8 526.8
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 21.964 43.929 2.05941 1350.2 100.0 100.0 5.7
2 2 2 0 37.647 75.293 1.26112 526.8 39.0 37.2 6.0
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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