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Lattice dynamics calculations and temperature dependence of vibrational modes of ferroelastic Li2TiGeO5

Raman and polycrystalline IR spectra were obtained for Li2TiGeO5 and the assignment of the observed bands to the respective internal and external phonons has been proposed on the basis of lattice dynamics calculations. Temperature dependences of Raman- and IR-active phonons are also reported to probe the paraelastic–ferroelastic phase transition that takes place at 233.5 K. This study shows that the phase transition is continuous and that this phase transition leads to significant distortion of the unit cell.