Materials Data on CuH12(IN)4 by Materials Project

Abstract

CuH12(NI)4 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two CuH12(NI)4 clusters. Cu2+ is bonded in a square co-planar geometry to four equivalent N+2.50- and two equivalent I1- atoms. All Cu–N bond lengths are 2.04 Å. Both Cu–I bond lengths are 3.27 Å. N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. The I–I bond length is 3.34 Å. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cu2+ and one I1- atom.