Materials Data on CuH10C2(NCl2)2 by Materials Project

Abstract

CuC2H10(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H10(NCl2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six Cl1- atoms to form distorted corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cu–Cl bond distances ranging from 2.30–3.00 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.