Materials Data on Li3N2 by Materials Project

Abstract

NLi3N crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.04 Å. In the third Li1+ site, Li1+ is bonded to four equivalent N+1.50- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.20 Å. N+1.50- is bonded in a distorted hexagonal planar geometry to six Li1+ atoms.