Materials Data on LiTbO2 by Materials Project

Abstract

LiTbO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TbO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent TbO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–74°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent TbO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent TbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tb–O bond distances ranging from 2.23–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Tb3+ atoms to form distorted OLiTb3 trigonal pyramids that share corners with six equivalent OLi3Tb3 octahedra, corners with six equivalent OLiTb3 trigonal pyramids, and edges with three equivalent OLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–81°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form distorted OLi3Tb3 octahedra that share corners with six equivalent OLiTb3 trigonal pyramids, edges with six equivalent OLi3Tb3 octahedra, and edges with three equivalent OLiTb3 trigonal pyramids.