Materials Data on Cu2WO4 by Materials Project

Abstract

Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.82–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.05 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.58 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.84 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.94 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–2.28 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Cu1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom.