Materials Data on Li5NCl2 by Materials Project

Abstract

Li5NCl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three equivalent Cl1- atoms. The Li–N bond length is 1.94 Å. All Li–Cl bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with six equivalent ClLi6 octahedra and edges with six equivalent NLi8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. Cl1- is bonded to six Li1+ atoms to form ClLi6 octahedra that share corners with three equivalent NLi8 hexagonal bipyramids, corners with three equivalent ClLi6 octahedra, and edges with nine equivalent ClLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.