Materials Data on Gd2HfO5 by Materials Project

Abstract

Gd2HfO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.50 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Hf–O bond distances ranging from 2.03–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Hf4+ atom. In the second O2- site, O2- is bonded to three equivalent Gd3+ and one Hf4+ atom to form a mixture of distorted edge and corner-sharing OGd3Hf tetrahedra. In the third O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Hf4+ atoms to form distorted OGd2Hf2 tetrahedra that share corners with four OGd2Hf2 tetrahedra and edges with four equivalent OGd3Hf tetrahedra.