Na2TiGeO5: Crystal structure stability at low temperature and high pressure Original Research Article

The temperature evolution of the lattice parameters measured from 295 to 125 K exhibits a small instability below T c≈278 K, indicating ferroelastic properties of Na2TiGeO5. The behavior is related to the specific crystal structure built of polyhedral layers with shared TiO5 pyramids and GeO4 tetrahedra, alternating with layers of Na+ cations. Antiparallel alignment of the short apical titanyl bond in adjacent rows of the polyhedral layer gives rise to spontaneous strain, when a distortion of the TiO5 groups occurs. Single-crystal structures determined at room temperature and 120 K suggest that {1 1 0} domains, developing below T c, entail a tetragonal-to-orthorhombic symmetry change. The mechanism is attributed to a shortening of the O–O distance between the polyhedral layers, and to minor shifts of the positions of the Ti atoms and the correlated oxygen atoms along the c -axis. The structure distortion, however, is too small to allow any unambiguous determination of the symmetry-breaking effects. The bulk modulus and its pressure derivative have been determined as B 0=89(2) GPa and View the MathML sourceB0′=4.0. A pressure-induced phase transformation takes place at Pc≈12.5 GPa, presumably to an orthorhombic structure. The pressure effect on the transition temperature is given by ΔTc/ΔP≈1.76 K/GPa.