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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu2WO4 by Materials Project

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 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 second 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 1.80–2.23 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 1.78–2.27 Å. In the fourth 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 1.81–2.22 Å. There are eight inequivalent Cu1+ sites. In the first 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 1.85–2.42 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.91 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.88 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 distorted 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 sixth 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 1.89–2.10 Å. In the seventh Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.88 Å. In the eighth 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 1.85–2.43 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one W6+ and two Cu1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. 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 2-coordinate geometry to one W6+ and one Cu1+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one W6+ and two Cu1+ atoms. 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 2-coordinate geometry to one W6+ and two Cu1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Cu1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three W6+ and one Cu1+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2WO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2WO4 by Materials Project

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.

36 MATERIALS SCIENCE↗