Materials Data on LiHoO2 by Materials Project

Abstract

LiHoO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. Ho3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–34°. There are a spread of Ho–O bond distances ranging from 2.21–2.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Ho3+ atoms to form distorted OLi2Ho3 square pyramids that share corners with two equivalent OLi2Ho3 square pyramids, corners with seven equivalent OLiHo3 tetrahedra, edges with three equivalent OLi2Ho3 square pyramids, and edges with two equivalent OLiHo3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ho3+ atoms to form distorted OLiHo3 tetrahedra that share corners with seven equivalent OLi2Ho3 square pyramids, corners with four equivalent OLiHo3 tetrahedra, edges with two equivalent OLi2Ho3 square pyramids, and an edgeedge with one OLiHo3 tetrahedra.