Materials Data on Sr2HfO4 by Materials Project

Abstract

Sr2HfO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.25 Å. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Hf–O bond distances ranging from 2.06–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five equivalent Sr2+ and one Hf4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OSr4Hf2 octahedra. The corner-sharing octahedral tilt angles are 0°.