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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cr2H24(IN3)3 by Materials Project

Cr2(N3H8)3(I)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six hydriodic acid molecules and two Cr2(N3H8)3 clusters. In each Cr2(N3H8)3 cluster, Cr3+ is bonded to six N3- atoms to form face-sharing CrN6 octahedra. There are three shorter (2.05 Å) and three longer (2.13 Å) Cr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Cr3+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.02 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrH18I7N6 by Materials Project

Cr(NH3)6(I)7 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two Cr(NH3)6 clusters and four I clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six N+2.33- atoms. All Cr–N bond lengths are 2.10 Å. There are two inequivalent N+2.33- sites. In the first N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 3.37 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.87 Å. In two of the I clusters, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.94 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.

36 MATERIALS SCIENCE↗