Materials Data on C10I3N4 by Materials Project

Abstract

C10N4I3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two C10N4I3 clusters. there are eight inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.37 Å. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a bent 150 degrees geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) C–N bond length. In the third C+1.50+ site, C+1.50+ is bonded in a 2-coordinate geometry to two equivalent C+1.50+ atoms. In the fourth C+1.50+ site, C+1.50+ is bonded in a distorted bent 120 degrees geometry to two N3- and one I1- atom. There is one shorter (1.27 Å) and one longer (1.46 Å) C–N bond length. The C–I bond length is 2.13 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a distorted single-bond geometry to one C+1.50+ and one N3- atom. The C–C bond length is 1.26 Å. The C–N bond length is 1.26 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a linear geometry to two C+1.50+ atoms. The C–C bond length is 1.32 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a linear geometry to two C+1.50+ atoms. The C–C bond length is 1.28 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one C+1.50+ atom. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.50+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two C+1.50+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.76 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 3.28 Å. In the third I1- site, I1- is bonded in a single-bond geometry to one C+1.50+ and one I1- atom.