Abstract
A cubic model is proposed for the Ti5O5 (Ti5▪O5□ ≡ Ti90▪18O90□18) superstructure of nonstoichiometric titanium monoxide TixOz with double imperfection. The unit cell of the cubic Ti5O5 superstructure has the threefold lattice parameter of the unit cell of the basis disordered B1 structure of TixOz monoxide and belongs to space group \(Pm\bar 3m\). The channel of the disorder-order transition, i.e., TixOz (space group \(Fm\bar 3m\))-Ti5O5 (space group \(Pm\bar 3m\)), includes 75 superstructure vectors of seven stars {k10}, {k7}, {k6(1)}, {k6(2)}, {k4(1)}, {k4(2)}, and {k1}. The distribution functions of Ti and O atoms over the sites of the cubic Ti5O5 superstructure are calculated. A comparison of the X-ray and electron diffraction data obtained for ordered TiO1.087 monoxide with the theoretical simulation results supports the existence of the cubic Ti5O5 superstructure. The cubic (space group \(Pm\bar 3m\)) Ti5O5 superstructure is shown to be a high-temperature structure relative to the well-known monoclinic (space group C2/m) superstructure of the same type.
Published Version
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