Materials Data on Li49Cu8N19 by Materials Project

Abstract

Li49Cu8N19 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–N bond length. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.86 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.88 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eighth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Li–N bond length. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.89 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fourteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the fifteenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.87 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.88 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of edge and corner-sharing NLi7Cu hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of edge and corner-sharing NLi8 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the eighth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to six equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of edge and corner-sharing NLi6Cu2 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å. In the tenth N3- site, N3- is bonded to eight Li1+ atoms to form NLi8 hexagonal bipyramids that share corners with two NLi7Cu hexagonal bipyramids and edges with six equivalent NLi8 hexagonal bipyramids.