Materials Data on Cs2HfO3 by Materials Project

Abstract

Cs2HfO3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.51 Å. Hf4+ is bonded to five O2- atoms to form distorted edge-sharing HfO5 trigonal bipyramids. There are one shorter (1.92 Å) and four longer (2.09 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to four equivalent Cs1+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to six equivalent Cs1+ and one Hf4+ atom.