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 2-coordinate geometry to three N3- atoms. There are two shorter (2.49 Å) and one longer (2.72 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. Both Li–N bond lengths are 1.93 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. There is one shorter (1.95 Å) and one longer (1.96 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are two shorter (1.98 Å) and one longer (2.43 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are one shorter (2.03 Å) and two longer (2.16 Å) Li–N bond lengths. In the fifth Li1+ site, Li1+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Li–N bond lengths are 2.06 Å. 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 to two equivalent Na1+ and five Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa2Li5 pentagonal bipyramids.