Materials Data on C3N by Materials Project

Abstract

C3N crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of eight methane molecules; two tetramethylammonium molecules; one C2N ribbon oriented in the (0, 0, 1) direction; and two CN ribbons oriented in the (0, 0, 1) direction. In the C2N ribbon, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.46 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to four equivalent C1+ and two equivalent N3- atoms. Both N–N bond lengths are 2.46 Å. In the second N3- site, N3- is bonded in a linear geometry to two equivalent N3- atoms. In each CN ribbon, C1+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a linear geometry to two equivalent C1+ atoms.