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DOE OSTI2020

Materials Data on NiH18(IN)6 by Materials Project

Ni(NH3)6(I)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight I clusters and four Ni(NH3)6 clusters. In four 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 2.97 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In four 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 2.96 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+2.33- atoms. There are four shorter (2.13 Å) and two longer (2.14 Å) Ni–N bond lengths. There are three 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 Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.33- site, N+2.33- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine 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 the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NiH18(I5N3)2 by Materials Project

Ni(NH3)6(I)10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Ni(NH3)6 clusters and two I ribbons oriented in the (0, 1, 0) direction. In each Ni(NH3)6 cluster, Ni2+ is bonded in an octahedral geometry to six N+1.67- atoms. There are four shorter (2.14 Å) and two longer (2.16 Å) Ni–N bond lengths. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Ni2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In each I ribbon, there are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.87 Å. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three I1- atoms. The I–I bond length is 3.60 Å. In the fourth I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.82 Å. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two I1- atoms.

36 MATERIALS SCIENCE↗