Materials Data on CsC2I3N2 by Materials Project

Abstract

CsC2N2I3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. There are two shorter (3.18 Å) and two longer (3.53 Å) Cs–N bond lengths. There are two shorter (3.94 Å) and two longer (4.30 Å) Cs–I bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one I1- atom. The C–N bond length is 1.17 Å. The C–I bond length is 2.06 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one C4+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent I1- atoms.