Defect-induced tetragonalization of the orthorhombic TiSi(2)C49 phase: X-ray diffraction and first principles calculations

We discuss the rather scattered predictions on the orthorhombic lattice parameters for the C49 TiSi2 phase, which are reported in the literature. New and accurate x-ray diffraction measurements and ab initio calculations are presented. Both agree in indicating that the density is higher than the one commonly assumed and it is close to the stable C54 phase. An unexpected tetragonalization of the orthorhombic cell has been observed and the theoretical analysis shows that this phenomenon could be originated by the massive presence of stacking faults.