Materials Data on Li2HfO3 by Materials Project

Abstract

Li2HfO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent HfO6 octahedra, corners with six equivalent LiO5 square pyramids, edges with four equivalent HfO6 octahedra, and edges with three equivalent LiO5 square pyramids. The corner-sharing octahedra tilt angles range from 20–78°. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with two equivalent HfO6 octahedra, corners with four equivalent LiO5 square pyramids, edges with two equivalent HfO6 octahedra, and edges with eight equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and two equivalent Hf4+ atoms to form distorted OLi3Hf2 square pyramids that share corners with two equivalent OLi4Hf2 octahedra, corners with six equivalent OLi3Hf2 square pyramids, edges with four equivalent OLi4Hf2 octahedra, and edges with three equivalent OLi3Hf2 square pyramids. The corner-sharing octahedra tilt angles range from 17–75°. In the second O2- site, O2- is bonded to four equivalent Li1+ and two equivalent Hf4+ atoms to form OLi4Hf2 octahedra that share corners with two equivalent OLi4Hf2 octahedra, corners with four equivalent OLi3Hf2 square pyramids, edges with two equivalent OLi4Hf2 octahedra, and edges with eight equivalent OLi3Hf2 square pyramids. The corner-sharing octahedral tilt angles are 0°.