Materials Data on Li3YBi2 by Materials Project

Abstract

Li3YBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent YLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent YLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent YLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. All Li–Li bond lengths are 2.93 Å. There are three shorter (2.79 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six equivalent Li, two equivalent Y, and six equivalent Bi atoms. Both Li–Y bond lengths are 3.65 Å. All Li–Bi bond lengths are 3.27 Å. Y is bonded to two equivalent Li and six equivalent Bi atoms to form YLi2Bi6 octahedra that share corners with two equivalent YLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent YLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Bi bond lengths are 3.25 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Y atoms.