Materials Data on C8I3N4 by Materials Project

Abstract

(C2N)4(I)3 is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four C2N clusters and four I clusters. In each C2N cluster, there are six inequivalent C+1.88+ sites. In the first C+1.88+ site, C+1.88+ is bonded in a single-bond geometry to one C+1.88+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.25 Å. In the second C+1.88+ site, C+1.88+ is bonded in a water-like geometry to two N3- atoms. There is one shorter (1.36 Å) and one longer (1.59 Å) C–N bond length. In the third C+1.88+ site, C+1.88+ is bonded in a water-like geometry to two equivalent C+1.88+ atoms. In the fourth C+1.88+ site, C+1.88+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fifth C+1.88+ site, C+1.88+ is bonded in a distorted single-bond geometry to one C+1.88+ and one N3- atom. The C–C bond length is 1.27 Å. The C–N bond length is 1.28 Å. In the sixth C+1.88+ site, C+1.88+ is bonded in a single-bond geometry to one C+1.88+ atom. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+1.88+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.88+ atoms. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.88+ atoms. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one I1- atom. The I–I bond length is 2.89 Å. In the second I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms.