Materials Data on HfTiO4 by Materials Project

Abstract

HfTiO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic P2_12_12 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 four equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Hf–O bond distances ranging from 2.02–2.20 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent HfO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. 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 Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hf4+ and one Ti4+ atom.