Materials Data on CuH4C3ClO2 by Materials Project

Abstract

CuC2H3ClCHO2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CHO2 clusters and four CuC2H3Cl ribbons oriented in the (1, 0, 0) direction. In each CHO2 cluster, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.33 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C and one H1+ atom. In each CuC2H3Cl ribbon, Cu1+ is bonded in a 4-coordinate geometry to two C and two equivalent Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Cu–C bond lengths. There are one shorter (2.24 Å) and one longer (2.27 Å) Cu–Cl bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a distorted single-bond geometry to one Cu1+ and one H1+ atom. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. Cl1- is bonded in a water-like geometry to two equivalent Cu1+ atoms.