Materials Data on Li16Ta2N8O by Materials Project

Abstract

Li16Ta2N8O crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent TaN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are three shorter (2.16 Å) and one longer (2.33 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to three equivalent N3- and one O2- atom to form LiN3O tetrahedra that share corners with three equivalent TaN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.22 Å. The Li–O bond length is 1.99 Å. In the third Li1+ site, Li1+ is bonded to three N3- and one O2- atom to form distorted LiN3O tetrahedra that share a cornercorner with one TaN4 tetrahedra, corners with fifteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.22 Å. The Li–O bond length is 2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one TaN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ta–N bond lengths are 1.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to seven Li1+ and one Ta5+ atom. O2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.