Materials Data on Li2ThN2 by Materials Project
Li2ThN2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with six ThN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three ThN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–62°. There are a spread of Li–N bond distances ranging from 2.05–2.40 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Th–N bond lengths are 2.48 Å. In the second Th4+ site, Th4+ is bonded to six equivalent N3- atoms to form ThN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six ThN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.47 Å) and three longer (2.49 Å) Th–N bond lengths. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three Th4+ atoms.