Materials Data on Y2HfO5 by Materials Project

Abstract

Y2HfO5 crystallizes in the monoclinic C2/c 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 2.19–2.59 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Hf–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Hf4+ atoms to form distorted corner-sharing OY2Hf2 trigonal pyramids.