Improved powder diffraction patterns for the titanium suboxides Ti n O 2 n −1 (4≤ n ≤9)

Improved powder XRD patterns for the titanium suboxides, Ti n O 2 n −1 (4≤ n ≤9), have been calculated from published single-crystal structures. To provide the best match with experimental data, the entire diffraction traces were simulated, and d -spacings and intensities extracted in the same manner as from experimental traces. The accuracy of the new patterns has been verified by comparison with measured powder patterns, particularly in the case of the n =4 and n =5 compounds where single-phase powders can be prepared relatively easily. Difficulties experienced preparing higher homologues have been related to the thermodynamic properties of this system.