Materials Data on Cu2ClO3 by Materials Project

Abstract

Cu2O3Cl crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to six equivalent O atoms to form distorted edge-sharing CuO6 octahedra. All Cu–O bond lengths are 1.97 Å. In the second 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 1.91–2.04 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. In the fourth Cu site, Cu is bonded to four O and two Cl atoms to form distorted edge-sharing CuCl2O4 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–1.90 Å. Both Cu–Cl bond lengths are 2.63 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three Cu atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three equivalent Cu atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three Cu atoms.