Materials Data on Li7SbN4 by Materials Project

Abstract

Li7SbN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent SbN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two SbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one SbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form LiN4 tetrahedra that share corners with four equivalent SbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four SbN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are one shorter (2.10 Å) and three longer (2.23 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two equivalent SbN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one SbN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.12 Å) and two longer (2.24 Å) Li–N bond lengths. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to four equivalent N3- atoms to form SbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Sb–N bond lengths are 2.03 Å. In the second Sb5+ site, Sb5+ is bonded to four equivalent N3- atoms to form SbN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Sb–N bond lengths are 2.04 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Sb5+ atom. In the second N3- site, N3- is bonded in a body-centered cubic geometry to seven Li1+ and one Sb5+ atom.