Materials Data on Li3LaP2 by Materials Project
Li3LaP2 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 P3- atoms to form LiP6 octahedra that share corners with twelve equivalent LaP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with six equivalent LiP6 octahedra, faces with two equivalent LaP6 octahedra, and faces with six equivalent LiP4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. All Li–P bond lengths are 2.95 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with three equivalent LiP6 octahedra, corners with six equivalent LaP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent LaP6 octahedra, edges with three equivalent LiP4 tetrahedra, and faces with three equivalent LiP6 octahedra. The corner-sharing octahedra tilt angles range from 21–54°. There are three shorter (2.54 Å) and one longer (2.59 Å) Li–P bond lengths. La3+ is bonded to six equivalent P3- atoms to form LaP6 octahedra that share corners with twelve equivalent LiP6 octahedra, corners with twelve equivalent LiP4 tetrahedra, edges with six equivalent LaP6 octahedra, edges with six equivalent LiP4 tetrahedra, and faces with two equivalent LiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All La–P bond lengths are 3.04 Å. P3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent La3+ atoms.