Materials Data on TbHfO4 by Materials Project

Abstract

TbHfO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.40 Å. Hf4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.02–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb4+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb4+ and two equivalent Hf4+ atoms.