Materials Data on C5N4O3 by Materials Project

CNC4(NO)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen cyanide molecules and four C4(NO)3 clusters. In each C4(NO)3 cluster, there are four inequivalent C+3.60+ sites. In the first C+3.60+ site, C+3.60+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.40 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the second C+3.60+ site, C+3.60+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.29 Å) and one longer (1.37 Å) C–N bond length. In the third C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.21 Å. The C–O bond length is 1.18 Å. In the fourth C+3.60+ site, C+3.60+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.23 Å. The C–O bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+3.60+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.60+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.60+ atom.