Materials Data on HfCrO4 by Materials Project

Abstract

HfCrO4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with six equivalent CrO6 octahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Hf–O bond distances ranging from 2.08–2.12 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent HfO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Cr4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hf4+ and two equivalent Cr4+ atoms.