Materials Data on LiN3 by Materials Project

LiN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N+0.33- atoms to form edge-sharing LiN6 octahedra. There are two shorter (2.23 Å) and four longer (2.30 Å) Li–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.