Materials Data on Cu2ClO3 by Materials Project

Abstract

Cu2O3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.13 Å. In the second Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. Both Cu–Cl bond lengths are 2.63 Å. In the third Cu site, Cu is bonded to four O and two equivalent Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.87–1.90 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) Cu–Cl bond lengths. There are three 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. In the third 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.