Materials Data on Cu3N by Materials Project

Abstract

Cu3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight copper molecules, and one Cu16N7 framework. In the Cu16N7 framework, there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.89 Å) Cu–N bond length. In the sixth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.83 Å) and one longer (1.90 Å) Cu–N bond length. In the ninth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the tenth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the eleventh Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. In the twelfth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.82 Å) and one longer (1.90 Å) Cu–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the third N3- site, N3- is bonded in a square co-planar geometry to four Cu1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six Cu1+ atoms.