Materials Data on Cu2ClO3 by Materials Project

Abstract

Cu2O3Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four O and two equivalent Cl atoms. There is two shorter (1.86 Å) and two longer (1.89 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the second Cu site, Cu is bonded to five O and one Cl atom to form distorted edge-sharing CuClO5 octahedra. There are four shorter (1.91 Å) and one longer (2.20 Å) Cu–O bond lengths. The Cu–Cl bond length is 2.51 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three Cu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. Cl is bonded in a 3-coordinate geometry to three Cu atoms.