Materials Data on Li3GdBi2 by Materials Project

Li3GdBi2 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 in a 12-coordinate geometry to six equivalent Li, two equivalent Gd, and six equivalent Bi atoms. All Li–Li bond lengths are 2.93 Å. Both Li–Gd bond lengths are 3.68 Å. All Li–Bi bond lengths are 3.29 Å. In the second 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 GdLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent GdLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent GdLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are three shorter (2.81 Å) and one longer (2.96 Å) Li–Bi bond lengths. Gd is bonded to two equivalent Li and six equivalent Bi atoms to form GdLi2Bi6 octahedra that share corners with two equivalent GdLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent GdLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–Bi bond lengths are 3.27 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent Gd atoms.