Materials Data on Sr2HfO4 by Materials Project

Abstract

Sr2HfO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. Hf4+ is bonded to six O2- atoms to form edge-sharing HfO6 octahedra. There are two shorter (2.07 Å) and four longer (2.17 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hf4+ atoms.