Materials Data on HfZrO4 by Materials Project

Abstract

HfZrO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with eight equivalent ZrO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Hf–O bond lengths are 2.10 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with eight equivalent HfO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are four shorter (2.12 Å) and two longer (2.14 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Hf4+ and one Zr4+ atom.