Materials Data on CuH6(NCl)2 by Materials Project
CuH6(NCl)2 crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two CuH6(NCl)2 ribbons oriented in the (0, 0, 1) direction. Cu2+ is bonded to two equivalent N3- and four Cl1- atoms to form a mixture of distorted edge and corner-sharing CuN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.36–3.01 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two 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. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a T-shaped geometry to three equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.