Materials Data on C3N4 by Materials Project

Abstract

C3N4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two C3N4 sheets oriented in the (0, 0, 1) direction. there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.47 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.48 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms.