DOI: 10.17188/1262526
title: Materials Data on Cu2WO4 by Materials Project

description: Cu2WO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.77–2.30 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.21 Å. In the fourth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.29 Å. There are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.20 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.17 Å. In the third 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 1.85–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the fifth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the sixth 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 1.85–2.44 Å. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–O bond length. In the eighth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.91 Å. There are sixteen 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 bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom.