Materials Data on Li2CeN2 by Materials Project
Li2CeN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with six equivalent CeN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CeN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–59°. There are one shorter (2.08 Å) and three longer (2.27 Å) Li–N bond lengths. Ce4+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CeN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ce–N bond lengths are 2.41 Å. N3- is bonded to four equivalent Li1+ and three equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ce3 pentagonal bipyramids.