Materials Data on NiC4NCl3 by Materials Project

Abstract

NiCl3CC3N crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one NiCl3 ribbon oriented in the (0, 1, 0) direction. In the NiCl3 ribbon, Ni2+ is bonded to six Cl1- atoms to form face-sharing NiCl6 octahedra. All Ni–Cl bond lengths are 2.30 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Ni2+ atoms.