Ti{sub 5}O{sub 5} superstructures of cubic titanium monoxide
A cubic model is proposed for the Ti{sub 5}O{sub 5} (Ti{sub 5}▪O{sub 5}□ ≡ Ti{sub 90}▪{sub 18}O{sub 90}□{sub 18}) superstructure of nonstoichiometric titanium monoxide Ti{sub x}O{sub z} with double imperfection. The unit cell of the cubic Ti{sub 5}O{sub 5} superstructure has the threefold lattice parameter of the unit cell of the basis disordered B1 structure of Ti{sub x}O{sub z} monoxide and belongs to space group <##> $ Pm/bar 3m $$Pm 3-bar m. The channel of the disorder-order transition, i.e., Ti{sub x}O{sub z} (space group <##> $$ Fm/bar 3m $$Fm 3-bar m)-Ti{sub 5}O{sub 5} (space group <##> $$ Pm/bar 3m $$Pm 3-bar m), includes 75 superstructure vectors of seven stars {k_1_0}, {k_7}, {k_6_(_1_)}, {k_6_(_2_)}, {k_4_(_1_)}, {k_4_(_2_)}, and {k_1}. The distribution functions of Ti and O atoms over the sites of the cubic Ti{sub 5}O{sub 5} superstructure are calculated. A comparison of the X-ray and electron diffraction data obtained for ordered TiO{sub 1.087} monoxide with the theoretical simulation results supports the existence of the cubic Ti{sub 5}O{sub 5} superstructure. The cubic (space group <##> $$ Pm/bar 3m $Pm 3-bar m) Ti{sub 5}O{sub 5} superstructure is shown to be a high-temperature structure relative to the well-known monoclinic (space group C2/m) superstructure of the same type.
- OSTI ID:
- 22210511
- Journal Information:
- Journal of Experimental and Theoretical Physics, Vol. 117, Issue 2; Other Information: Copyright (c) 2013 Pleiades Publishing, Ltd.; http://www.springer-ny.com; This record replaces 45031437; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
- Country of Publication:
- United States
- Language:
- English
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