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DOE OSTI2020

Materials Data on Te2W2SeS by Materials Project

(WTe2)2WSe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WS2 sheet oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the WS2 sheet, W4+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.47 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the WSe2 sheet, W4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.57 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In each WTe2 sheet, W4+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. All Te–W bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2N3 by Materials Project

W2N3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two W2N3 sheets oriented in the (0, 0, 1) direction. W+4.50+ is bonded in a 6-coordinate geometry to six N3- atoms. There are three shorter (2.02 Å) and three longer (2.24 Å) W–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent W+4.50+ atoms to form distorted edge-sharing NW6 pentagonal pyramids. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three equivalent W+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2O7 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 is High-temperature superconductor-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.87 Å) and one longer (2.00 Å) O–W bond length. In the tenth O2- site, O2- is bonded in a linear geometry to two W6+ atoms. There is one shorter (1.88 Å) and one longer (2.00 Å) O–W bond length. In the eleventh O2- site, O2- is bonded in a linear geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(WO3)4 by Materials Project

(WO3)8H2 is High-temperature superconductor-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one WO3 framework. In the WO3 framework, W+5.75+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.83–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sc2P2WO12 by Materials Project

K2Sc2WP2O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.90 Å) and two longer (2.98 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.37 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.24 Å. In the fifth 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 2.95–3.31 Å. In the sixth K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.31 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.24 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.41 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.12 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three WO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one WO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two WO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There is three shorter (1.80 Å) and one longer (1.83 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of W–O bond distances ranging from 1.79–1.83 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There are a spread of W–O bond distances ranging from 1.79–1.82 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.55 Å) and one longer (1.56 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 ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–46°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Sc3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one W6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one W6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one W6+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa3W2O17 by Materials Project

KNa3W2O17 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two KNa3W2O17 sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six equivalent O atoms. All K–O bond lengths are 2.75 Å. Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent WO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.63 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one W atom. In the second O site, O is bonded in an L-shaped geometry to one K and one Na atom. In the third O site, O is bonded in a distorted L-shaped geometry to two equivalent Na atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom.

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 Li2Fe3WO8 by Materials Project

Li2WFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 2.02–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.95–2.08 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. There are twelve inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.23 Å. In the eighth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the ninth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the tenth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.15 Å. In the eleventh Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the twelfth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.17 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe+2.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe2W trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra, corners with three OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 tetrahedra that share a cornercorner with one OLiFe3 tetrahedra and corners with three OLiFe2W trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one W6+, and two Fe+2.67+ atoms to form distorted OLiFe2W trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OLiFe3 tetrahedra, corners with two OLiFe2W trigonal pyramids, and an edgeedge with one OLiFe2W trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Fe+2.67+ atoms to form distorted OLiFe3 trigonal pyramids that share a cornercorner with one OLiFe3 tetrahedra and corners with four OLiFe2W trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Fe+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg30BWO32 by Materials Project

Mg30WBO32 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.00–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, an edgeedge with one BO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the sixth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one WO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one BO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.13–2.16 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent BO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.17 Å) W–O bond lengths. B is bonded to six O atoms to form distorted BO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.17 Å) and four longer (2.27 Å) B–O bond lengths. There are nine inequivalent O sites. In the first O site, O is bonded to five Mg and one W atom to form OMg5W octahedra that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, and edges with twelve OMg5W octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one B atom to form distorted OMg5B square pyramids that share corners with four OMg5W octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. In the third O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5B square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.13 Å) and two longer (2.16 Å) O–Mg bond lengths. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh O site, O is bonded to four equivalent Mg, one W, and one B atom to form OMg4BW octahedra that share corners with six OMg4BW octahedra, edges with eight OMg5W octahedra, and edges with four equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4BW octahedra, edges with ten OMg5W octahedra, and edges with two equivalent OMg5B square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O site, O is bonded to six Mg atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W2CO by Materials Project

W2CO is Tungsten Carbide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent O2- atoms. All W–C bond lengths are 2.27 Å. Both W–O bond lengths are 2.34 Å. In the second W3+ site, W3+ is bonded to two equivalent C4- and four equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing WC2O4 pentagonal pyramids. Both W–C bond lengths are 2.23 Å. All W–O bond lengths are 2.33 Å. C4- is bonded to six W3+ atoms to form distorted CW6 pentagonal pyramids that share corners with four equivalent CW6 pentagonal pyramids, corners with eight equivalent OW6 pentagonal pyramids, edges with two equivalent CW6 pentagonal pyramids, edges with four equivalent OW6 pentagonal pyramids, and faces with two equivalent CW6 pentagonal pyramids. O2- is bonded to six W3+ atoms to form distorted OW6 pentagonal pyramids that share corners with four equivalent OW6 pentagonal pyramids, corners with eight equivalent CW6 pentagonal pyramids, edges with two equivalent OW6 pentagonal pyramids, edges with four equivalent CW6 pentagonal pyramids, and faces with two equivalent OW6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2W by Materials Project

WGe2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of W–Ge bond distances ranging from 2.59–2.88 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent W and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to five equivalent W and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTaWO7 by Materials Project

Li2O2(TaWO6)2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two Li2O2 ribbons oriented in the (1, 0, 0) direction and one TaWO6 framework. In each Li2O2 ribbon, Li is bonded in a linear geometry to two equivalent O atoms. Both Li–O bond lengths are 1.92 Å. O is bonded in a bent 150 degrees geometry to two equivalent Li atoms. In the TaWO6 framework, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are four shorter (1.97 Å) and two longer (2.03 Å) Ta–O bond lengths. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is four shorter (1.93 Å) and two longer (1.95 Å) W–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ta and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3WO8 by Materials Project

Li2WNi3O8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. There are twelve inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. In the ninth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the tenth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the eleventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.29 Å. In the twelfth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra and corners with three OLiNi3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share corners with three OLiNi3 trigonal pyramids and an edgeedge with one OLiNi2W tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3WO8 by Materials Project

Li2V3WO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.04–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.14 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.16 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.13 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.98–2.05 Å. In the second W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 2.05–2.18 Å. In the third W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.97–2.06 Å. In the fourth W2+ site, W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of W–O bond distances ranging from 1.96–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with three OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted corner-sharing OLiV2W trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share corners with five OLiV2W trigonal pyramids and an edgeedge with one OLiV3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 tetrahedra that share corners with three OLiV3 trigonal pyramids and an edgeedge with one OLiV2W trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form distorted OLiV2W trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra and corners with three OLiV2W trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two V4+, and one W2+ atom to form a mixture of distorted edge and corner-sharing OLiV2W trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OLiV3 tetrahedra, corners with two OLiV2W trigonal pyramids, and an edgeedge with one OLiV2W trigonal pyramid. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one W2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on WO3 by Materials Project

WO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.05 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two W6+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two W6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two W6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTaWO7 by Materials Project

NaTaWO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent WO6 octahedra, and edges with four equivalent TaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.70 Å. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four equivalent WO6 octahedra, and edges with four equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–41°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ta–O bond length. W is bonded to six O atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent TaO6 octahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–38°. All W–O bond lengths are 1.94 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Ta, and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W5(O2F11)2 by Materials Project

W5(O2F11)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four W5(O2F11)2 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one O2- and five F1- atoms to form corner-sharing WOF5 octahedra. The corner-sharing octahedral tilt angles are 32°. The W–O bond length is 1.91 Å. There is three shorter (1.88 Å) and two longer (1.89 Å) W–F bond length. In the second W6+ site, W6+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 32°. All W–O bond lengths are 1.93 Å. Both W–F bond lengths are 1.89 Å. O2- is bonded in a bent 150 degrees geometry to two W6+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗

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