Materials Data on Cu2AsClO4 by Materials Project

Abstract

Cu2(AsO4)Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. There are one shorter (2.34 Å) and one longer (2.59 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted CuCl2O4 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuCl2O4 octahedra. There are two shorter (2.01 Å) and two longer (2.09 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.53 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of As–O bond distances ranging from 1.68–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one As5+ atom. Cl1- is bonded in a 4-coordinate geometry to four Cu2+ atoms.