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DOE OSTI2020

Materials Data on KP4(WO4)8 by Materials Project

KP4(WO4)8 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.32 Å. There are six inequivalent W+5.38+ sites. In the first W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of W–O bond distances ranging from 1.99–2.09 Å. In the second W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of W–O bond distances ranging from 1.90–2.03 Å. In the third W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of W–O bond distances ranging from 1.86–2.06 Å. In the fourth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of W–O bond distances ranging from 1.81–2.06 Å. In the fifth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the sixth W+5.38+ site, W+5.38+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of W–O bond distances ranging from 1.84–2.08 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 14–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+5.38+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.38+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two W+5.38+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.38+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.38+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one W+5.38+, and one P5+ atom.

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 Sr5La3Mn4(WO6)4 by Materials Project

Sr5La3Mn4(WO6)4 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.93 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.78 Å. There are four inequivalent W+5.25+ sites. In the first W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of W–O bond distances ranging from 1.94–2.05 Å. In the second W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the third W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the fourth W+5.25+ site, W+5.25+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of W–O bond distances ranging from 1.95–2.05 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 2.16–2.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one W+5.25+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one W+5.25+, and one Mn2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one W+5.25+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, one W+5.25+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.23–3.48 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with twelve WO6 octahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.22–3.48 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.93–2.00 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.90–1.97 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–33°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of W–O bond distances ranging from 1.94–2.01 Å. 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 KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. There are eighteen 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and 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 bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to 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 two K1+ and two W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ 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 two K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+ 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 KLi(WO3)3 by Materials Project

KLi(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.54 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 3.25–3.48 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.72 Å. In the second Li1+ site, Li1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.72 Å. There are six 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 0–32°. There are a spread of W–O bond distances ranging from 1.91–1.99 Å. 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 0–31°. There are a spread of W–O bond distances ranging from 1.91–1.99 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 0–33°. There are a spread of W–O bond distances ranging from 1.91–2.05 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 0–33°. There are a spread of W–O bond distances ranging from 1.90–2.06 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 1–33°. There are a spread of W–O bond distances ranging from 1.91–2.03 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 1–33°. There are a spread of W–O bond distances ranging from 1.91–2.05 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+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.33+ atoms. In the fifth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two W+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Li1+, and two W+5.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two W+5.33+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one K1+, one Li1+, and two W+5.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two K1+, one Li1+, and two W+5.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two W+5.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9(WO3)13 by Materials Project

Na9(WO3)13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with eleven NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.77–2.80 Å. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with seven 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 ten NaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are ten shorter (2.78 Å) and two longer (2.79 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with nine NaO12 cuboctahedra, faces with three NaO12 cuboctahedra, and faces with eight WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.78–2.81 Å. In the fifth 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 WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.73–2.82 Å. There are seven inequivalent W+5.31+ sites. In the first W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.85–2.00 Å. In the second W+5.31+ site, W+5.31+ 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 1–5°. There are a spread of W–O bond distances ranging from 1.89–1.97 Å. In the third W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of W–O bond distances ranging from 2.01–2.07 Å. In the fourth W+5.31+ site, W+5.31+ 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 1–2°. There are four shorter (2.02 Å) and two longer (2.06 Å) W–O bond lengths. In the fifth W+5.31+ site, W+5.31+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and faces with five NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 1.91–2.04 Å. In the sixth W+5.31+ site, W+5.31+ 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 1–6°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the seventh W+5.31+ site, W+5.31+ 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 0–6°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent W+5.31+ atoms. In the second O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the third O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the fourth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with twelve ONa3W2 square pyramids, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 61°. In the fifth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the sixth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eighth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with fifteen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the ninth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share corners with seventeen ONa3W2 square pyramids, edges with two equivalent ONa4W2 octahedra, edges with four ONa3W2 square pyramids, and faces with four ONa3W2 square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the eleventh O2- site, O2- is bonded to three equivalent Na1+ and two W+5.31+ atoms to form a mixture of distorted edge, face, and corner-sharing ONa3W2 square pyramids. In the twelfth O2- site, O2- is bonded to three Na1+ and two W+5.31+ atoms to form distorted ONa3W2 square pyramids that share a cornercorner with one ONa4W2 octahedra, corners with seventeen ONa3W2 square pyramids, edges with five ONa3W2 square pyramids, a faceface with one ONa4W2 octahedra, and faces with three ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 60°. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two W+5.31+ atoms. In the fourteenth O2- site, O2- is bonded to four Na1+ and two equivalent W+5.31+ atoms to form distorted ONa4W2 octahedra that share corners with two equivalent ONa4W2 octahedra, corners with sixteen ONa3W2 square pyramids, edges with four equivalent ONa3W2 square pyramids, and faces with eight ONa3W2 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3(W3O8)4 by Materials Project

Na3(W3O8)4 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.85 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–3.01 Å. There are six inequivalent W+5.08+ sites. In the first W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–36°. There are a spread of W–O bond distances ranging from 1.94–2.08 Å. In the second W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and edges with two equivalent WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.94–2.09 Å. In the third W+5.08+ site, W+5.08+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two equivalent WO7 pentagonal bipyramids and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 1.94–2.22 Å. In the fourth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–36°. There are a spread of W–O bond distances ranging from 1.91–2.10 Å. In the fifth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra and an edgeedge with one WO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–38°. There are a spread of W–O bond distances ranging from 1.89–2.05 Å. In the sixth W+5.08+ site, W+5.08+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W+5.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent W+5.08+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.08+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.08+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.08+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.08+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two W+5.08+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.08+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two W+5.08+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two W+5.08+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two equivalent W+5.08+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Na1+ and two equivalent W+5.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3I8 by Materials Project

W3I8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two W3I8 ribbons oriented in the (0, 1, 0) direction. there are six inequivalent W+2.67+ sites. In the first W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.81 Å. In the second W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.94 Å. In the third W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–3.00 Å. In the fourth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.94 Å. In the fifth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form edge-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.79–2.82 Å. In the sixth W+2.67+ site, W+2.67+ is bonded to five I1- atoms to form a mixture of edge and corner-sharing WI5 square pyramids. There are a spread of W–I bond distances ranging from 2.78–2.99 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 10-coordinate geometry to two W+2.67+ atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the sixth I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom. In the eighth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the ninth I1- site, I1- is bonded in a bent 120 degrees geometry to two W+2.67+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the eleventh I1- site, I1- is bonded in a 8-coordinate geometry to two W+2.67+ atoms. In the twelfth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the thirteenth I1- site, I1- is bonded in a 12-coordinate geometry to two W+2.67+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two W+2.67+ atoms. In the fifteenth I1- site, I1- is bonded in a 9-coordinate geometry to two W+2.67+ atoms. In the sixteenth I1- site, I1- is bonded in a single-bond geometry to one W+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Bi2P6(W2O17)2 by Materials Project

K7Bi2P6(W2O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.89–3.37 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.39 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the fifth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.97 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.04 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.15 Å. In the eighth K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.12 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 distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.21 Å. In the second W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.19 Å. In the third W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the fourth W+5.75+ site, W+5.75+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.57 Å. In the second Bi4+ site, Bi4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.34 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W+5.75+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one W+5.75+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W+5.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one W+5.75+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two W+5.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one W+5.75+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Bi4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one W+5.75+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Bi4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one W+5.75+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one W+5.75+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one W+5.75+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.75+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KP2(W3O11)2 by Materials Project

KP2(W3O11)2 is Potassium Silver Cyanide-like structured and crystallizes in the monoclinic Pm 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 2.71–3.40 Å. There are six 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 three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of W–O bond distances ranging from 1.82–2.09 Å. In the third W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of W–O bond distances ranging from 1.86–2.10 Å. In the fourth W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 1.87–2.09 Å. In the fifth W+5.50+ site, W+5.50+ 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 1.93–2.02 Å. In the sixth W+5.50+ site, W+5.50+ 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 1.91–2.02 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 15–39°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one K1+, one W+5.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two W+5.50+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one W+5.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one W+5.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two W+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4RhW5O26 by Materials Project

Na4W5RhO26 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.34 Å) and two longer (2.57 Å) Na–O bond lengths. In the third Na site, Na is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.53 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.43–3.10 Å. In the fifth Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.56 Å. There are five inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.41 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.37 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.38 Å. In the fourth W site, W is bonded to six O atoms to form distorted WO6 octahedra that share a cornercorner with one RhO5 square pyramid. There are a spread of W–O bond distances ranging from 1.80–2.31 Å. In the fifth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.80–2.23 Å. Rh is bonded to five O atoms to form distorted RhO5 square pyramids that share a cornercorner with one WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Rh–O bond distances ranging from 1.76–2.01 Å. There are twenty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one W atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a single-bond geometry to one Rh atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twelfth O site, O is bonded in a linear geometry to one Na and one W atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one Na atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Na atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one W, and one Rh atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one W atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Na and one W atom. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the twenty-fifth O site, O is bonded in a square pyramidal geometry to five W atoms. In the twenty-sixth O site, O is bonded in a single-bond geometry to one Na atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4W2N by Materials Project

Fe4W2N crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.63–2.77 Å. There are one shorter (2.06 Å) and one longer (2.11 Å) W–N bond lengths. In the second W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.64–2.74 Å. There are one shorter (2.11 Å) and one longer (2.21 Å) W–N bond lengths. In the third W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.61–2.75 Å. There are one shorter (2.11 Å) and one longer (2.17 Å) W–N bond lengths. In the fourth W site, W is bonded in a 2-coordinate geometry to six Fe and two equivalent N atoms. There are a spread of W–Fe bond distances ranging from 2.59–2.80 Å. Both W–N bond lengths are 2.14 Å. In the fifth W site, W is bonded in a 2-coordinate geometry to six Fe and two N atoms. There are a spread of W–Fe bond distances ranging from 2.65–2.76 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) W–N bond lengths. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to five W and seven Fe atoms to form distorted FeFe7W5 cuboctahedra that share edges with six NFe2W4 octahedra and faces with six FeFe8W4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded to four W and eight Fe atoms to form distorted FeFe8W4 cuboctahedra that share edges with six NFe3W3 octahedra and faces with six FeFe7W5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.30–2.72 Å. In the third Fe site, Fe is bonded to three W and nine Fe atoms to form distorted FeFe9W3 cuboctahedra that share edges with six NFe3W3 octahedra and faces with six FeFe7W5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.29–2.72 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three W and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to four W and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to five W and seven Fe atoms. The Fe–Fe bond length is 2.71 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to five W and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to four W and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to three W and nine Fe atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two N atoms. There are one shorter (1.98 Å) and one longer (2.08 Å) Fe–N bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two N atoms. There are one shorter (2.02 Å) and one longer (2.07 Å) Fe–N bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 120 degrees geometry to six Fe and two equivalent N atoms. Both Fe–N bond lengths are 2.06 Å. There are three inequivalent N sites. In the first N site, N is bonded to three W and three Fe atoms to form NFe3W3 octahedra that share corners with six NFe2W4 octahedra and edges with six FeFe8W4 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. In the second N site, N is bonded to four W and two Fe atoms to form NFe2W4 octahedra that share corners with six NFe3W3 octahedra and edges with six FeFe7W5 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. In the third N site, N is bonded to five W and one Fe atom to form NFeW5 octahedra that share corners with six NFe3W3 octahedra and edges with six FeFe7W5 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W3O8 by Materials Project

W3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent W+5.33+ sites. In the first W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two WO6 octahedra, corners with three WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of W–O bond distances ranging from 1.88–2.18 Å. In the second W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two WO6 octahedra, corners with three WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of W–O bond distances ranging from 1.88–2.17 Å. In the third W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two WO6 octahedra, corners with three WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.99–2.14 Å. In the fourth W+5.33+ site, W+5.33+ is bonded to seven O2- atoms to form WO7 pentagonal bipyramids that share corners with two WO6 octahedra, corners with three WO7 pentagonal bipyramids, an edgeedge with one WO6 octahedra, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.88–2.13 Å. In the fifth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four WO7 pentagonal bipyramids, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the sixth W+5.33+ site, W+5.33+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four WO7 pentagonal bipyramids, and edges with two WO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of W–O bond distances ranging from 1.94–2.04 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.33+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two W+5.33+ atoms. In the twelfth O2- site, O2- is bonded in a linear 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5W8Cl2O13 by Materials Project

(W)2Ca3W6B5O13Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four wolfram molecules and one Ca3W6B5O13Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3W6B5O13Cl2 sheet, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. There are six inequivalent W+2.38+ sites. In the first W+2.38+ site, W+2.38+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.16 Å. In the second W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to one O2- and one Cl1- atom. The W–O bond length is 2.00 Å. The W–Cl bond length is 2.59 Å. In the third W+2.38+ site, W+2.38+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The W–O bond length is 2.09 Å. The W–Cl bond length is 2.53 Å. In the fourth W+2.38+ site, W+2.38+ is bonded in a bent 150 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.05 Å. The W–Cl bond length is 2.45 Å. In the fifth W+2.38+ site, W+2.38+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.01 Å. The W–Cl bond length is 2.53 Å. In the sixth W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are five inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.42 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one B+0.60+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two W+2.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B+0.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one W+2.38+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ 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)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 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 K7As2W8O39 by Materials Project

K7W8As2O39 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.35 Å. In the second K site, K is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.65–3.43 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.35 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.66–3.27 Å. There are four inequivalent W sites. In the first W site, W is bonded to six O atoms to form distorted edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.78–2.32 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.77–2.35 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.37 Å. In the fourth W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is one shorter (1.79 Å) and two longer (1.87 Å) As–O bond length. In the second As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.68 Å) and two longer (1.80 Å) As–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one W atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, two equivalent W, and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one K and two W atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and one W atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one W atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one K and two W atoms. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three W and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one K, one W, and one As atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent W atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two K and one W atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two K and two W atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent W atoms. In the sixteenth O site, O is bonded in a single-bond geometry to two equivalent K and one As atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two K and one W atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to three K and one W atom. In the nineteenth O site, O is bonded in a T-shaped geometry to three K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three K atoms. In the twenty-first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted L-shaped geometry to two K atoms.

36 MATERIALS SCIENCE↗