Materials Data on Li14Cr2N8O by Materials Project

Abstract

Li14Cr2N8O crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.14 Å. In the second Li1+ site, Li1+ is bonded to three N3- and one O2- atom to form LiN3O tetrahedra that share a cornercorner with one CrN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN3O tetrahedra. There are two shorter (2.08 Å) and one longer (2.14 Å) Li–N bond lengths. The Li–O bond length is 2.07 Å. In the third Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent CrN4 tetrahedra, corners with ten LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.11 Å. The Li–O bond length is 2.00 Å. Cr6+ is bonded to four N3- atoms to form CrN4 tetrahedra that share corners with twelve LiN4 tetrahedra and edges with six LiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Cr6+ atom. O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.