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
1, at 25'C
Ti
Hexagonal P 6(3)/mmc Z = 2
P6(3)/mmc
9 .7 .1992
Ref.Str.:
Wyckoff R.W.G. (1963)
* Crystal Structures, 1, 9-11
R: ATOMIC. N.A.D.
Initial data from BDM-file
Lattice parameters (cub. angs.,degr.):
a = 2.95 alpha = 90.0
b = 2.95 beta = 90.0
c = 4.686 gamma = 120.0
Unit cell volume (cub. angs.) = 35.32
Molar volume ( cub.cm/mol.) = 10.64
Co-ordinates, thermal parameters, occupation for atomic positions:
NoP x/a y/b z/c B(j) atom / occupation
1 0.3333 0.6667 0.25 0.0 Ti = 1.00
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.3333 0.6667 0.25
2 1 0.6667 0.3333 0.75
X-ray density (g/cm cub.) = 4.5
MU (1/cm) = 936.613 Mass attenuation coefficient (cm**2/g) = 208.0
Selected interatomic distances (cation-anion,anion-anion):
NoP Atom Rad.sph. C.N. Distance NoP N.
(angs.) (angs.)
1 Ti 3.504 12
2.95 1
2.95 1
2.95 1
2.95 1
2.95 1
2.95 1
2.8966 1
2.8966 1
2.8967 1
2.8967 1
2.8966 1
2.8966 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 0 0 17.548 35.096 0.196 19.26 6 16.4 2498.6
2 0 0 2 19.193 38.387 0.213 15.82 2 31.8 2560.7
3 1 0 1 20.084 40.169 0.223 14.3 12 27.0 10052.5
4 1 0 2 26.492 52.985 0.29 7.65 12 13.7 1387.1
5 1 1 0 31.482 62.963 0.339 5.19 6 25.0 1553.7
6 1 0 3 35.31 70.621 0.375 4.07 12 20.2 1594.2
7 2 0 0 37.086 74.172 0.391 3.7 6 11.3 227.6
8 1 1 2 38.104 76.208 0.401 3.53 12 22.2 1676.8
9 2 0 1 38.683 77.367 0.406 3.44 12 19.1 1202.7
10 0 0 4 41.111 82.221 0.427 3.13 2 21.2 225.7
11 2 0 2 43.378 86.756 0.446 2.93 12 10.3 296.9
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 1 0 0 17.548 35.096 2.55477 2498.6 24.9 25.0 5.7
2 0 0 2 19.193 38.387 2.343 2560.7 25.5 25.5 5.7
3 1 0 1 20.084 40.169 2.24307 10052.5 100.0 100.0 5.7
4 1 0 2 26.492 52.985 1.72677 1387.1 13.8 13.6 5.8
5 1 1 0 31.482 62.963 1.475 1553.7 15.5 15.0 5.9
6 1 0 3 35.31 70.621 1.33265 1594.2 15.9 15.2 5.9
7 2 0 0 37.086 74.172 1.27739 227.6 2.3 2.2 6.0
8 1 1 2 38.104 76.208 1.24825 1676.8 16.7 15.8 6.0
9 2 0 1 38.683 77.367 1.23242 1202.7 12.0 11.3 6.0
10 0 0 4 41.111 82.221 1.1715 225.7 2.2 2.1 6.1
11 2 0 2 43.378 86.756 1.12154 296.9 3.0 2.7 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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