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
2, beta
Ti
Cubic I m3m Z = 2
Im3m
26 .4 .1993
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 = 3.32 alpha = 90.0
b = 3.32 beta = 90.0
c = 3.32 gamma = 90.0
Unit cell volume (cub. angs.) = 36.59
Molar volume ( cub.cm/mol.) = 11.02
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
Co-ordinates for all atomic positions :
No NoP x/a y/b z/c
1 1 0.0 0.0 0.0
2 1 0.5 0.5 0.5
X-ray density (g/cm cub.) = 4.35
MU (1/cm) = 903.905 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 14
3.32 1
3.32 1
3.32 1
3.32 1
3.32 1
3.32 1
2.8752 1
2.8752 1
2.8752 1
2.8752 1
2.8752 1
2.8752 1
2.8752 1
2.8752 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 0 19.154 38.309 0.213 15.89 12 31.8 14396.7
2 2 0 0 27.647 55.294 0.301 6.94 6 26.8 2241.2
3 1 1 2 34.633 69.265 0.369 4.23 24 23.6 4216.0
4 2 2 0 41.013 82.026 0.426 3.14 12 21.2 1269.0
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 0 19.154 38.309 2.34759 14396.7 100.0 100.0 5.7
2 2 0 0 27.647 55.294 1.66 2241.2 15.6 15.3 5.8
3 1 1 2 34.633 69.265 1.35538 4216.0 29.3 28.1 5.9
4 2 2 0 41.013 82.026 1.1738 1269.0 8.8 8.2 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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