DOE OSTI2020
LiC2N3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six N3- atoms to form edge-sharing LiN6 octahedra. There are a spread of Li–N bond distances ranging from 2.27–2.34 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form edge-sharing LiN4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.09 Å) Li–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to two Li1+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Li1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom.