Materials Data on NiH6(NCl)2 by Materials Project

Abstract

NiH6(NCl)2 crystallizes in the monoclinic C2 space group. The structure is one-dimensional and consists of two NiH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Ni2+ is bonded to two equivalent N3- and four Cl1- atoms to form edge-sharing NiN2Cl4 octahedra. Both Ni–N bond lengths are 2.04 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Cl bond lengths. N3- 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 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ni2+ atoms.