Materials Data on Li7Cu2N3 by Materials Project

Abstract

Li7Cu2N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three N3- atoms. There are two shorter (2.13 Å) and one longer (2.14 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.87 Å. Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.85 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. The N–Li bond length is 1.87 Å. The N–Cu bond length is 1.85 Å. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids.