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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GRAPHITE
2, t-graphite, f-native carbon
C
Hexagonal P 6(3)/mmc Z = 4
P6(3)/mmc
23 .10 .8
Ref.Str.:
Trucano P, Chen R. (1975)
* Nature, 258, 136-137
R: ATOMIC. Neutron diffraction.
Natural crystals. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 2.464 alpha = 90.0
b = 2.464 beta = 90.0
c = 6.711 gamma = 120.0
Unit cell volume (cub. angs.) = 35.29
Molar volume ( cub.cm/mol.) = 5.31
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.0 0.0 0.25 0.0 C = 1.00
2 0.3333 0.6667 0.75 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 0.25
2 2 0.3333 0.6667 0.75
3 1 0.0 0.0 0.75
4 2 0.6667 0.3333 0.25
X-ray density (g/cm cub.) = 2.26
MU (1/cm) = 10.397 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 3
1.4227 2
1.4224 2
1.4227 2
2 C 1.848 3
1.4227 1
1.4224 1
1.4227 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 0 0 2 13.271 26.542 0.149 35.1 2 17.4 1702.7
2 1 0 0 21.16 42.32 0.234 12.73 6 3.1 60.6
3 1 0 1 22.258 44.517 0.246 11.36 12 5.2 298.2
4 1 0 2 25.327 50.654 0.278 8.48 12 2.7 59.5
5 0 0 4 27.33 54.66 0.298 7.13 2 10.1 117.1
6 1 0 3 29.925 59.85 0.324 5.81 12 4.1 92.3
7 1 0 4 35.734 71.469 0.379 3.98 12 2.1 16.1
8 1 1 0 38.699 77.398 0.406 3.43 6 7.8 100.3
9 1 1 2 41.762 83.524 0.432 3.06 12 7.4 163.6
10 1 0 5 42.686 85.372 0.44 2.98 12 3.2 29.2
11 0 0 6 43.525 87.05 0.447 2.92 2 7.3 24.9
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 0 0 2 13.271 26.542 3.3555 1702.7 100.0 100.0 5.6
2 1 0 0 21.16 42.32 2.13389 60.6 3.6 3.5 5.7
3 1 0 1 22.258 44.517 2.03356 298.2 17.5 17.2 5.7
4 1 0 2 25.327 50.654 1.80063 59.5 3.5 3.4 5.8
5 0 0 4 27.33 54.66 1.67775 117.1 6.9 6.7 5.8
6 1 0 3 29.925 59.85 1.54405 92.3 5.4 5.2 5.8
7 1 1 0 38.699 77.398 1.232 100.3 5.9 5.5 6.0
8 1 1 2 41.762 83.524 1.15651 163.6 9.6 8.9 6.1
9 1 0 5 42.686 85.372 1.13614 29.2 1.7 1.6 6.1
10 0 0 6 43.525 87.05 1.1185 24.9 1.5 1.3 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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