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 to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.80–2.12 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.84–2.03 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (1.92 Å) and one longer (2.37 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.42 Å. 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 1.87–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one W6+ and two Cu1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Cu1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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.