Materials Data on Li3LaAs2 by Materials Project

Abstract

Li3LaAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form LiAs6 octahedra that share corners with twelve equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with six equivalent LiAs6 octahedra, faces with two equivalent LaAs6 octahedra, and faces with six equivalent LiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–As bond lengths are 3.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent LiAs6 octahedra, corners with six equivalent LaAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent LaAs6 octahedra, edges with three equivalent LiAs4 tetrahedra, and faces with three equivalent LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.61 Å) and one longer (2.72 Å) Li–As bond lengths. La3+ is bonded to six equivalent As3- atoms to form LaAs6 octahedra that share corners with twelve equivalent LiAs6 octahedra, corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent LaAs6 octahedra, edges with six equivalent LiAs4 tetrahedra, and faces with two equivalent LiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–As bond lengths are 3.11 Å. As3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent La3+ atoms.