Materials Data on NaLi5N2 by Materials Project

Abstract

NaLi5N2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are two shorter (2.53 Å) and one longer (2.55 Å) Na–N bond lengths. There are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.94 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.21 Å) and two longer (2.29 Å) Li–N bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent N3- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are two shorter (2.05 Å) and one longer (2.27 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.10 Å) and one longer (2.16 Å) Li–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to one Na1+ and seven Li1+ atoms. In the second N3- site, N3- is bonded in a 8-coordinate geometry to two equivalent Na1+ and six Li1+ atoms.