Materials Data on C3N by Materials Project

Abstract

C3N is Potassium Silver Cyanide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one ammonia molecule, eight methane molecules, one C4N cluster, and one C2N framework. In the C4N cluster, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a square co-planar geometry to four equivalent C1+ atoms. In the C2N framework, there are nine inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.81 Å) C–N bond length. In the third C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fourth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the fifth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.56 Å) and one longer (2.15 Å) C–N bond length. In the sixth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the seventh C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the eighth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–N bond length. In the ninth C1+ site, C1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.69 Å) and one longer (2.02 Å) C–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 C1+ atoms. In the second N3- site, N3- is bonded in a square co-planar geometry to four C1+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two C1+ atoms. In the fourth N3- site, N3- is bonded in an octahedral geometry to six C1+ atoms.