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DOE OSTI2020

Materials Data on Na3(WO3)10 by Materials Project

Na3(WO3)10 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with six NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.75 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.75 Å. There are six inequivalent W+5.70+ sites. In the first W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All W–O bond lengths are 1.94 Å. In the third W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.93 Å) and three longer (1.96 Å) W–O bond length. In the fourth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with three NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. In the sixth W+5.70+ site, W+5.70+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.70+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted square co-planar geometry to two Na1+ and two W+5.70+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.70+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two W+5.70+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.70+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(WO3)2 by Materials Project

Na(WO3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra and faces with eight equivalent WO6 octahedra. All Na–O bond lengths are 2.76 Å. W+5.50+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.95 Å. O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(WO3)4 by Materials Project

Na3(WO3)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.66–2.88 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.69–2.90 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eight NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.67–2.87 Å. W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–10°. There is four shorter (1.97 Å) and two longer (1.98 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and two equivalent W+5.25+ atoms to form a mixture of distorted edge and corner-sharing ONa3W2 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent W+5.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO3)6 by Materials Project

Rb(WO3)6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.36 Å. There are two inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.36 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 is High-temperature superconductor-like structured and crystallizes in the orthorhombic Pbcm 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 0–4°. There are a spread of W–O bond distances ranging from 1.85–2.03 Å. There are three 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(WO3)5 by Materials Project

Pr(WO3)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.06 Å. There are two inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent W+5.40+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLi(WO3)6 by Materials Project

KLi(WO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. Li1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.69 Å. There are six inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.99 Å. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a T-shaped geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to one K1+, one Li1+, and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(WO3)2 by Materials Project

Na(WO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.82 Å. There are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(WO3)6 by Materials Project

Ge(WO3)6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the second W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of W–O bond distances ranging from 1.86–2.11 Å. In the third W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of W–O bond distances ranging from 1.87–2.10 Å. In the fourth W+5.33+ site, W+5.33+ 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 1.91–1.98 Å. In the fifth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of W–O bond distances ranging from 1.86–2.11 Å. In the sixth W+5.33+ site, W+5.33+ 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 1.90–2.00 Å. In the seventh W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–28°. There is four shorter (1.94 Å) and two longer (1.95 Å) W–O bond length. In the eighth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. There are a spread of W–O bond distances ranging from 1.92–2.10 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Ge–O bond lengths are 1.89 Å. In the second Ge4+ site, Ge4+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Ge–O bond lengths are 1.89 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.33+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.33+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two W+5.33+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.33+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(WO3)6 by Materials Project

Rb(WO3)6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra. All Rb–O bond lengths are 3.36 Å. There are two inequivalent W+5.83+ sites. In the first W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the second W+5.83+ site, W+5.83+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.83+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two equivalent W+5.83+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17(WO3)19 by Materials Project

Na17(WO3)19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.83 Å. In the second Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.87 Å. In the third Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.87 Å. In the fourth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.84 Å. In the fifth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.87 Å. In the sixth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. In the seventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.86 Å. In the eighth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.86 Å. In the ninth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.72–2.85 Å. In the tenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.87 Å. In the eleventh Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.86 Å. In the twelfth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.71–2.86 Å. In the thirteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.75–2.85 Å. In the fourteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the fifteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with six NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.74–2.83 Å. In the sixteenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.85 Å. In the seventeenth Na site, Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.84 Å. There are nineteen inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the third W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fourth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.95–2.06 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of W–O bond distances ranging from 1.90–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.92–2.06 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eleventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. In the twelfth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.91–2.07 Å. In the thirteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the fourteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of W–O bond distances ranging from 1.92–2.04 Å. In the fifteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with eight NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventeenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.93–2.07 Å. In the eighteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of W–O bond distances ranging from 1.92–2.05 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of W–O bond distances ranging from 1.90–2.04 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with twelve ONa4W2 octahedra, corners with ten ONa3W2 square pyramids, edges with three ONa4W2 octahedra, an edgeedge with one ONa3W2 square pyramid, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded to four Na and two W atoms to form distorted ONa4W2 octahedra that share corners with thirteen ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with four ONa4W2 octahedra, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–62°. In the third O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, edges with two ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifth O site, O is bonded to three Na and two W atoms to form distorted ONa3W2 square pyramids that share corners with thirteen ONa4W2 octahedra, corners with six ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 is alpha Rhenium trioxide structured and crystallizes in the monoclinic P2_1/m 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 0–5°. There are a spread of W–O bond distances ranging from 1.88–1.99 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 0–4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. There are six 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 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 W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K9(WO3)20 by Materials Project

K9(WO3)20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.82–3.29 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.82–2.93 Å. In the third K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.83–3.29 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.83–2.92 Å. In the fifth K site, K is bonded to twelve O atoms to form KO12 cuboctahedra that share faces with eight WO6 octahedra. There are a spread of K–O bond distances ranging from 2.77–2.81 Å. There are twelve 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 1–29°. There are a spread of W–O bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–28°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–2.04 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.89–1.99 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the seventh W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.90–2.06 Å. In the eighth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with six WO6 octahedra and a faceface with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–30°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the ninth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. In the tenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a linear geometry to one K and two W atoms. In the second O site, O is bonded in a linear geometry to one K and two W atoms. In the third O site, O is bonded in a linear geometry to one K and two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the sixth O site, O is bonded in a linear geometry to one K and two W atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the ninth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the tenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to one K and two W atoms. In the thirteenth O site, O is bonded in a linear geometry to two W atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the fifteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the sixteenth O site, O is bonded to two K and two W atoms to form distorted corner-sharing OK2W2 trigonal pyramids. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two K and two W atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to two K and two W atoms. In the twenty-fifth O site, O is bonded in a linear geometry to one K and two W atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to two K and two W atoms. In the thirtieth O site, O is bonded in a linear geometry to one K and two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5(WO3)18 by Materials Project

Rb5(WO3)18 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. All Rb–O bond lengths are 3.37 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.21 Å) and six longer (3.55 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and a faceface with one RbO12 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.40 Å) Rb–O bond lengths. There are three inequivalent W+5.72+ sites. In the first W+5.72+ site, W+5.72+ is bonded to six O2- 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 1.93–1.97 Å. In the second W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There is one shorter (1.94 Å) and five longer (1.95 Å) W–O bond length. In the third W+5.72+ site, W+5.72+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two W+5.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.72+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent W+5.72+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two equivalent W+5.72+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(WO3)6 by Materials Project

Ba(WO3)6 crystallizes in the trigonal P31m space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 3.04 Å. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5(WO3)6 by Materials Project

Na5(WO3)6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.82 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with ten NaO12 cuboctahedra, faces with four NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. In the third Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with five NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.76–2.81 Å. There are two inequivalent W+5.17+ sites. In the first W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with seven NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. In the second W+5.17+ site, W+5.17+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with six NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of W–O bond distances ranging from 1.97–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the second O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, faces with two ONa4W2 octahedra, and faces with two ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with six ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with two equivalent ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 60–61°. In the fifth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.17+ atoms to form distorted ONa4W2 octahedra that share corners with five ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with three ONa3W2 square pyramids, faces with four ONa4W2 octahedra, and faces with four ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 0–60°. In the sixth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with ten ONa4W2 octahedra, corners with nine ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four equivalent ONa3W2 square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 59–60°. In the eighth O2- site, O2- is bonded to three Na1+ and two equivalent W+5.17+ atoms to form distorted ONa3W2 square pyramids that share corners with eight ONa4W2 octahedra, corners with eleven ONa3W2 square pyramids, an edgeedge with one ONa4W2 octahedra, edges with five ONa3W2 square pyramids, and faces with four ONa4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.46 Å. W+5.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and edges with four equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗