Abstract
The crystal structure of the A-site deficient perovskite Ln 1/3NbO 3 ( Ln=Nd, Pr) at room temperature has been determined, for the first time, as orthorhombic in space group Cmmm using high-resolution neutron powder diffraction. Pertinent features are the alternation of unoccupied layers of A-sites and layers partly occupied by Ln cations, as well as out-of-phase tilting of the NbO 6 octahedra around an axis perpendicular to the direction of the cation/vacancy ordering. The phase transition behaviour of Nd 1/3NbO 3 has also been studied in situ. This compound undergoes a continuous phase transition at around 650 °C to a tetragonal structure in space group P4/ mmm due to the disappearance of the octahedral tilting. The analysis of spontaneous strains shows that this phase transition is tricritical in nature.
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