Materials Data on Na3Li3N2 by Materials Project

Abstract

NaLi(NaLiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one NaLi sheet oriented in the (0, 0, 1) direction and one NaLiN sheet oriented in the (0, 0, 1) direction. In the NaLi sheet, Na1+ is bonded in a square co-planar geometry to four equivalent Li1+ atoms. All Na–Li bond lengths are 2.69 Å. Li1+ is bonded in a square co-planar geometry to four equivalent Na1+ atoms. In the NaLiN sheet, Na1+ is bonded in a distorted water-like geometry to two equivalent N3- atoms. Both Na–N bond lengths are 2.46 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Li–N bond lengths are 2.10 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.10 Å. N3- is bonded in a 6-coordinate geometry to two equivalent Na1+ and four Li1+ atoms.