Materials Data on Cu4AsClO6 by Materials Project

Abstract

Cu4AsO6Cl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and one Cl1- atom to form distorted CuClO4 square pyramids that share a cornercorner with one CuClO4 square pyramid, corners with two equivalent AsO4 tetrahedra, and edges with two equivalent CuClO4 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.45 Å. The Cu–Cl bond length is 2.33 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.98 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There is two shorter (1.97 Å) and two longer (2.00 Å) Cu–O bond length. The Cu–Cl bond length is 2.61 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuClO4 square pyramids. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.