Materials Data on NaLi5N2 by Materials Project

Abstract

NaLi5N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Na–Li bond lengths are 2.29 Å. All Na–N bond lengths are 2.62 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Na1+, two equivalent Li1+, and four N3- atoms to form a mixture of distorted edge, face, and corner-sharing LiNa2Li2N4 tetrahedra. Both Li–Li bond lengths are 2.25 Å. There are two shorter (2.25 Å) and two longer (2.29 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight equivalent Li1+ and six N3- atoms. All Li–N bond lengths are 2.62 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and twelve Li1+ atoms. In the second N3- site, N3- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and ten Li1+ atoms.