Materials Data on Cu3AsO7 by Materials Project

Abstract

Cu3AsO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.23 Å. In the second Cu3+ site, Cu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.81–2.51 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with three equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cu3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu3+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu3+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu3+ and one As5+ atom.