DOI: 10.17188/1295755
title: Materials Data on Cr2H21I7(N2O)3 by Materials Project

description: Cr2H21(N2O)3(I)7 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydriodic acid molecules, four Cr2H21(N2O)3 clusters, and eight I clusters. In each Cr2H21(N2O)3 cluster, there are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to three N3- and three O2- atoms to form face-sharing CrN3O3 octahedra. There are one shorter (2.08 Å) and two longer (2.10 Å) Cr–N bond lengths. There are one shorter (1.99 Å) and two longer (2.02 Å) Cr–O bond lengths. In the second Cr5+ site, Cr5+ is bonded to three N3- and three O2- atoms to form face-sharing CrN3O3 octahedra. There are one shorter (2.07 Å) and two longer (2.10 Å) Cr–N bond lengths. There are one shorter (1.99 Å) and two longer (2.02 Å) Cr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cr5+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cr5+ and one H1+ atom. In each I cluster, there are three 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 2.96 Å. In the second I1- site, I1- is bonded in a linear geometry to two I1- atoms. The I–I bond length is 2.95 Å. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.