Materials Data on NiH36(C5N)12 by Materials Project

Abstract

Ni(NH3)6(C)60(NH3)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, one fullerene molecule, and one Ni(NH3)6 cluster. In the Ni(NH3)6 cluster, Ni is bonded in an octahedral geometry to six N atoms. There are a spread of Ni–N bond distances ranging from 2.15–2.19 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N site, N is bonded in a distorted trigonal non-coplanar geometry to one Ni and three H atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom.