Materials Data on C3N4O3 by Materials Project
C3N4O3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight triuret molecules. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.25 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.50- and one O2- atom. There is one shorter (1.32 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 120 degrees geometry to two C4+ atoms. In the second N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.