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DOE OSTI2020

Materials Data on Rb2WO4 by Materials Project

Rb2WO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.41 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.41 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. All W–O bond lengths are 1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2W2O7 by Materials Project

Rb2W2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.06 Å. W6+ 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 0–9°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded to two equivalent Rb1+ and two equivalent W6+ atoms to form a mixture of distorted corner and edge-sharing ORb2W2 tetrahedra. 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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.35–3.38 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 WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ 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 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.67+ site, W+5.67+ 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 0–31°. There are a spread of W–O bond distances ranging from 1.95–2.00 Å. In the fourth W+5.67+ site, W+5.67+ 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 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the fifth W+5.67+ site, W+5.67+ 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 0–31°. There is two shorter (1.92 Å) and four longer (1.96 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ 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 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are twelve 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 linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ 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 Rb(WO3)6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb8W13O43 by Materials Project

Rb8W13O43 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.68 Å) and one longer (2.97 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.37 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.67 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.42 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.69 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.46 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.46 Å. There are thirteen inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.74–1.98 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the fifth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of W–O bond distances ranging from 1.84–2.04 Å. In the seventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of W–O bond distances ranging from 1.88–2.18 Å. In the eighth W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of W–O bond distances ranging from 1.75–1.98 Å. In the ninth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.11 Å. In the tenth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of W–O bond distances ranging from 1.90–1.98 Å. In the eleventh W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of W–O bond distances ranging from 1.86–2.15 Å. In the twelfth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of W–O bond distances ranging from 1.77–2.15 Å. In the thirteenth W6+ site, W6+ is bonded to five O2- atoms to form distorted WO5 trigonal bipyramids that share corners with three WO6 octahedra and a cornercorner with one WO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of W–O bond distances ranging from 1.75–1.97 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two W6+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two W6+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one W6+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two W6+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one W6+ atom.

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 RbWO3 by Materials Project

RbWO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent WO6 octahedra. All Rb–O bond lengths are 2.87 Å. W5+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.03 Å. O2- is bonded to four equivalent Rb1+ and two equivalent W5+ atoms to form a mixture of distorted face, edge, and corner-sharing ORb4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2W2O5 by Materials Project

Rb2W2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.72–3.25 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of W–O bond distances ranging from 2.12–2.22 Å. In the second W4+ site, W4+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent WO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Rb1+ and two equivalent W4+ atoms to form distorted ORb4W2 octahedra that share corners with two equivalent ORb4W2 octahedra, corners with four equivalent ORb2W2 tetrahedra, edges with two equivalent ORb4W2 octahedra, and faces with four equivalent ORb4W2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Rb1+ and two equivalent W4+ atoms to form distorted ORb2W2 tetrahedra that share corners with eight equivalent ORb4W2 octahedra and corners with two equivalent ORb2W2 tetrahedra. The corner-sharing octahedra tilt angles range from 13–86°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb2(WO4)3 by Materials Project

Rb2(WO4)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Rb is bonded to six O atoms to form RbO6 octahedra that share corners with nine equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are three shorter (3.17 Å) and three longer (3.21 Å) Rb–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There is two shorter (1.89 Å) and four longer (1.97 Å) W–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one W atom. In the second O site, O is bonded in a 2-coordinate geometry to one Rb and two equivalent W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(WO3)4 by Materials Project

Rb(WO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are eight shorter (3.35 Å) and four longer (3.36 Å) Rb–O bond lengths. In the second 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 a spread of Rb–O bond distances ranging from 3.28–3.45 Å. There are four inequivalent W+5.75+ sites. In the first W+5.75+ site, W+5.75+ 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 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.75+ site, W+5.75+ 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 0–29°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the third W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with three RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with three RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.75+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and two W+5.75+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.75+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb5(W4O15)2 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 Rb(WO4)8 by Materials Project

Rb(WO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Rb–O bond lengths are 2.95 Å. 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 0–16°. There are a spread of W–O bond distances ranging from 1.86–2.00 Å. In the second W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of W–O bond distances ranging from 1.77–2.14 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and one W atom. In the third O site, O is bonded in a distorted water-like geometry to two equivalent O atoms. Both O–O bond lengths are 2.06 Å. In the fourth O site, O is bonded in a linear geometry to two equivalent W atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent W atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent W atoms. In the eighth O site, O is bonded in a single-bond geometry to one W and one O atom. In the ninth O site, O is bonded in a linear geometry to two equivalent W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb4WO5 by Materials Project

Rb4WO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.08 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share a cornercorner with one WO5 trigonal bipyramid and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with four WO5 trigonal bipyramids and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.78–3.34 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.06 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.20 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.12 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of W–O bond distances ranging from 1.88–1.96 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra and edges with two equivalent RbO5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, a cornercorner with one RbO5 square pyramid, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.87–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.34–3.38 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.36–3.38 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 WO6 octahedra that share corners with six WO6 octahedra and edges with four RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.95 Å) and four longer (2.00 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ 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 0–31°. There is two shorter (1.92 Å) and four longer (1.95 Å) W–O bond length. In the third W+5.67+ site, W+5.67+ 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 0–32°. There is two shorter (1.94 Å) and four longer (2.00 Å) W–O bond length. In the fourth W+5.67+ site, W+5.67+ 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 0–31°. There is two shorter (1.90 Å) and four longer (1.96 Å) W–O bond length. In the fifth W+5.67+ site, W+5.67+ 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 0–32°. There is two shorter (1.92 Å) and four longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ 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 0–31°. There are a spread of W–O bond distances ranging from 1.90–1.96 Å. There are twelve 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 linear geometry to two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Rb1+ and two W+5.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(WO3)2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb(WO3)3 by Materials Project

Rb(WO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with twelve equivalent WO6 octahedra and faces with two equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.48 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 10–32°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 bent 150 degrees geometry to two equivalent Rb1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗