Materials Data on Y2HfO5 by Materials Project

Abstract

Y2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.46 Å. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Hf–O bond distances ranging from 2.03–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OY3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted OY2Hf2 tetrahedra that share corners with four OY2Hf2 tetrahedra and edges with four equivalent OY3Hf tetrahedra.