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DOE OSTI2020

Materials Data on WO2 by Materials Project

WO2 is Hydrophilite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.04–2.14 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.04–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent W4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W5O7 by Materials Project

W5O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent W+2.80+ sites. In the first W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of W–O bond distances ranging from 2.12–2.32 Å. In the second W+2.80+ site, W+2.80+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.22 Å) and four longer (2.57 Å) W–O bond lengths. In the third W+2.80+ site, W+2.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.62 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent W+2.80+ atoms. In the second O2- site, O2- is bonded to six W+2.80+ atoms to form distorted OW6 octahedra that share corners with two equivalent OW6 octahedra, corners with two equivalent OW5 square pyramids, edges with five equivalent OW6 octahedra, and edges with five equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.80+ atoms. In the fourth O2- site, O2- is bonded to five W+2.80+ atoms to form distorted OW5 square pyramids that share corners with two equivalent OW6 octahedra, a cornercorner with one OW5 square pyramid, edges with five equivalent OW6 octahedra, and edges with two equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 9°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W9O13 by Materials Project

W9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent W+2.89+ sites. In the first W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO5 square pyramids and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 2.14–2.22 Å. In the second W+2.89+ site, W+2.89+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.04–2.56 Å. In the third W+2.89+ site, W+2.89+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.05–2.46 Å. In the fourth W+2.89+ site, W+2.89+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one WO5 square pyramid, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.97–2.18 Å. In the fifth W+2.89+ site, W+2.89+ is bonded to five O2- atoms to form distorted WO5 square pyramids that share corners with three WO6 octahedra and edges with two equivalent WO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–74°. There are a spread of W–O bond distances ranging from 1.91–2.20 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four W+2.89+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+2.89+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+2.89+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+2.89+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four W+2.89+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+2.89+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W2O5 by Materials Project

W2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of W–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent W5+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is four shorter (1.93 Å) and two longer (1.94 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO2 by Materials Project

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.00–2.32 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.18–2.25 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.06–2.19 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.90–2.29 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.07–2.18 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.31 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.19 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO4 tetrahedra and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.04–2.20 Å. In the twelfth W4+ site, W4+ is bonded to four O2- atoms to form corner-sharing WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are three shorter (1.99 Å) and one longer (2.02 Å) W–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four W4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO2 by Materials Project

WO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 1.98–2.22 Å. In the second W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of W–O bond distances ranging from 2.04–2.17 Å. In the third W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of W–O bond distances ranging from 1.97–2.21 Å. In the fourth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 2.04–2.13 Å. In the fifth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of W–O bond distances ranging from 2.02–2.15 Å. In the sixth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of W–O bond distances ranging from 2.02–2.19 Å. In the seventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of W–O bond distances ranging from 2.00–2.11 Å. In the eighth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of W–O bond distances ranging from 2.05–2.17 Å. In the ninth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of W–O bond distances ranging from 2.03–2.13 Å. In the tenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of W–O bond distances ranging from 2.05–2.15 Å. In the eleventh W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 2.03–2.12 Å. In the twelfth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the thirteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of W–O bond distances ranging from 1.98–2.21 Å. In the fourteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the fifteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of distorted edge, corner, and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of W–O bond distances ranging from 2.05–2.14 Å. In the sixteenth W4+ site, W4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of W–O bond distances ranging from 2.09–2.22 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three W4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the ninth O2- site, O2- is bonded in a T-shaped geometry to three W4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to two W4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal pyramidal geometry to four W4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three W4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W4+ atoms.

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DOE OSTI2020

Materials Data on W2O3 by Materials Project

W2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of W–O bond distances ranging from 2.08–2.42 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. There are a spread of W–O bond distances ranging from 1.96–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six W3+ atoms to form OW6 octahedra that share corners with four equivalent OW5 square pyramids, edges with two equivalent OW6 octahedra, and edges with six equivalent OW5 square pyramids. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W3+ atoms. In the third O2- site, O2- is bonded to five W3+ atoms to form distorted OW5 square pyramids that share corners with two equivalent OW6 octahedra, edges with three equivalent OW6 octahedra, and edges with four equivalent OW5 square pyramids. The corner-sharing octahedral tilt angles are 20°. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W3+ atoms.

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DOE OSTI2020

Materials Data on W3O7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

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DOE OSTI2020

Materials Data on W3O10 by Materials Project

W3O10 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–29°. There are a spread of W–O bond distances ranging from 1.86–2.03 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of W–O bond distances ranging from 1.74–2.25 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W2O7 by Materials Project

W2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a distorted body-centered cubic geometry to eight O atoms. There are six shorter (2.01 Å) and two longer (2.21 Å) W–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the second O site, O is bonded to four equivalent W atoms to form corner-sharing OW4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 is High-temperature superconductor-like structured and 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 six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.87 Å) and one longer (2.00 Å) O–W bond length. In the tenth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.88 Å) and one longer (2.00 Å) O–W bond length. In the eleventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There are a spread of W–O bond distances ranging from 1.87–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are nine inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ 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 1.96–2.18 Å. In the second W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.14 Å. In the fourth W+5.53+ site, W+5.53+ 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 1.93–2.11 Å. In the fifth W+5.53+ site, W+5.53+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.89–2.10 Å. In the sixth W+5.53+ site, W+5.53+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.14 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.35 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.75–2.03 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.89–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.36 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W+5.53+ and three O2- atoms. There is one shorter (1.43 Å) and two longer (1.97 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both O–O bond lengths are 1.92 Å. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms. In the twentieth O2- site, O2- is bonded in an L-shaped geometry to one W+5.53+ and one O2- atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on W3O8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗