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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TITANIUM
3, syn, at 4 GPa
Ti
Hexagonal P 6/mmm Z = 3
P6/mmm
10 .8 .11
Ref.Str.:
Chebotareva E.S., Nuzhdina S.G. (1973)
* Fizika Metallov i Metallovedenie, 36, 200-202
R: ATOMIC. The omega phase.
N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 4.6 alpha = 90.0
b = 4.6 beta = 90.0
c = 2.82 gamma = 120.0
Unit cell volume (cub. angs.) = 51.68
Molar volume ( cub.cm/mol.) = 10.38
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 Ti = 1.00
2 0.3333 0.6667 0.5 0.0 Ti = 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 2 0.3333 0.6667 0.5
3 2 0.6667 0.3333 0.5
X-ray density (g/cm cub.) = 4.62
MU (1/cm) = 1421.74 Mass attenuation coefficient (cm**2/g) = 308.0
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti 3.504 14
2.82 1
2.82 1
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
3.0069 2
2 Ti 3.504 11
3.0069 1
3.0069 1
3.0069 1
3.0069 1
3.0069 1
3.0069 1
2.82 2
2.82 2
2.6558 2
2.6559 2
2.6558 2
X-ray diffraction powder data (II), X-Ray W.L. = 1.78892(angs.):
No H K L Theta 2*Theta S LPG MF F I int.
( degree ) *100
1 1 0 0 12.975 25.95 0.126 36.81 6 0.0 0.0
2 0 0 1 18.493 36.985 0.177 17.17 2 16.8 360.8
3 1 0 1 22.868 45.736 0.217 10.69 12 31.1 4631.1
4 1 1 0 22.886 45.772 0.217 10.67 6 46.6 5198.0
5 2 0 0 26.683 53.367 0.251 7.53 6 0.0 0.0
6 1 1 1 30.122 60.244 0.281 5.72 12 13.7 483.8
7 2 0 1 33.352 66.704 0.307 4.58 12 26.0 1392.5
8 2 1 0 36.445 72.89 0.332 3.83 12 0.0 0.0
9 0 0 2 39.373 78.746 0.355 3.34 2 35.5 315.5
10 1 0 2 42.294 84.587 0.376 3.01 12 0.0 0.0
11 2 1 1 42.332 84.664 0.376 3.01 24 22.7 1393.8
12 3 0 0 42.345 84.689 0.377 3.01 6 34.1 783.5
X-ray diffraction powder data (I)...X-Ray wave length = 1.78892 (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 1 18.493 36.985 2.82 360.8 3.7 3.7 5.7
2 1 1 0 22.886 45.772 2.3 9829.1 100.0 100.0 5.7
3 1 1 1 30.122 60.244 1.78235 483.8 4.9 4.8 5.8
4 2 0 1 33.352 66.704 1.62694 1392.5 14.2 13.8 5.9
5 0 0 2 39.373 78.746 1.41 315.5 3.2 3.0 6.0
6 2 1 1 42.332 84.664 1.32823 2177.3 22.2 20.7 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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