Materials Data on C3N by Materials Project

Abstract

C3N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of two methane molecules and one C2N framework. In the C2N framework, there are three 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 (1.83 Å) C–N bond length. In the second C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.69 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two equivalent C1+ atoms. In the second N3- site, N3- is bonded to six C1+ atoms to form corner-sharing NC6 octahedra. The corner-sharing octahedral tilt angles are 0°.