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DOE OSTI2020

Materials Data on Te4MoW3S4 by Materials Project

(WTe2)2WS2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ 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 W+3.33+ atoms. All Te–W bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2MoW3(SeS2)2 by Materials Project

WTe2MoSe2(WS2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoSe2 sheet oriented in the (0, 0, 1) direction; two WS2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.54 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te6MoW3S2 by Materials Project

(WTe2)2MoTe2WS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoTe2 sheet oriented in the (0, 0, 1) direction; one WS2 sheet oriented in the (0, 0, 1) direction; and two WTe2 sheets oriented in the (0, 0, 1) direction. In the MoTe2 sheet, Mo6+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.49 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. There are three shorter (2.72 Å) and three longer (2.73 Å) W–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La12Ga23WO56 by Materials Project

La12WGa23O56 is Esseneite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. In the third La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.93 Å. In the fifth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.95 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 Å. In the seventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.92 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the eleventh La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.94 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.89 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six GaO4 tetrahedra. There is three shorter (1.95 Å) and three longer (1.96 Å) W–O bond length. There are twenty-three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.82 Å) and three longer (1.87 Å) Ga–O bond length. In the ninth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the thirteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There is two shorter (1.85 Å) and two longer (1.91 Å) Ga–O bond length. In the fourteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. In the fifteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.94 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.90 Å. In the eighteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with two GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–O bond distances ranging from 1.85–1.92 Å. In the nineteenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twentieth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share a cornercorner with one WO6 octahedra, a cornercorner with one GaO6 octahedra, and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.93 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. In the twenty-second Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Ga–O bond lengths. In the twenty-third Ga site, Ga is bonded to six O atoms to form corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.02–2.05 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La and two Ga atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one La, one W, and one Ga atom. In the twenty-fifth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-sixth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the twenty-seventh O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-eighth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the twenty-ninth O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirtieth O site, O is bonded to three La and one Ga atom to form corner-sharing OLa3Ga tetrahedra. In the thirty-first O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-second O site, O is bonded to three La and one Ga atom to form distorted corner-sharing OLa3Ga tetrahedra. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the fortieth O site, O is bonded in a 4-coordinate geometry to two La and two Ga atoms. In the forty-first O site, O is bonded in a 3-coordinate geometry to two La and two Ga atoms. In the forty-second O site, O is bonded in a 4-coordinate geometry to two La and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTiW4 by Materials Project

HfTiW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent W atoms. All Hf–Ti bond lengths are 3.27 Å. All Hf–W bond lengths are 3.13 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms. All Ti–W bond lengths are 3.13 Å. W is bonded to three equivalent Hf, three equivalent Ti, and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WHf3Ti3W6 cuboctahedra. All W–W bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Li3Y3(WO4)8 by Materials Project

Li3Ba2Y3(WO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. In the third Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.28–2.65 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.39 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.31 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.55 Å. There are eight inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.86 Å. In the second W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.33 Å. In the third W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.81–1.85 Å. In the fourth W6+ site, W6+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.36 Å. In the fifth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.84 Å. In the sixth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. In the seventh W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.82–1.84 Å. In the eighth W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.79–1.88 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Ba2+, and two W6+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one W6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one W6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Ba2+, and one W6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ba2+, and one W6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Y3+, and one W6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Y3+, and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3W2(O2F3)2 by Materials Project

K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one W+5.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgW6CCl18 by Materials Project

W6AgCCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one AgCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. The W–C bond length is 2.17 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.47 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ag–Cl bond lengths are 2.88 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W+3.50+ and one Ag1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3PW2 by Materials Project

W2Co3P crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 9-coordinate geometry to four equivalent W, nine equivalent Co, and three equivalent P atoms. There are one shorter (2.70 Å) and three longer (2.91 Å) W–W bond lengths. There are three shorter (2.68 Å) and six longer (2.74 Å) W–Co bond lengths. All W–P bond lengths are 2.79 Å. Co is bonded to six equivalent W, four equivalent Co, and two equivalent P atoms to form distorted CoCo4P2W6 cuboctahedra that share corners with four equivalent PCo6W6 cuboctahedra, corners with fourteen equivalent CoCo4P2W6 cuboctahedra, edges with six equivalent CoCo4P2W6 cuboctahedra, faces with six equivalent PCo6W6 cuboctahedra, and faces with twelve equivalent CoCo4P2W6 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Co–Co bond lengths. Both Co–P bond lengths are 2.30 Å. P is bonded to six equivalent W and six equivalent Co atoms to form distorted PCo6W6 cuboctahedra that share corners with twelve equivalent CoCo4P2W6 cuboctahedra, edges with six equivalent PCo6W6 cuboctahedra, faces with two equivalent PCo6W6 cuboctahedra, and faces with eighteen equivalent CoCo4P2W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrW by Materials Project

ZrWCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent W, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are four shorter (3.06 Å) and two longer (3.08 Å) Zr–W bond lengths. There are two shorter (3.04 Å) and four longer (3.11 Å) Zr–Cr bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Cr atoms to form distorted WZr6Cr4W2 cuboctahedra that share corners with eight equivalent CrZr6Cr2W4 cuboctahedra, corners with ten equivalent WZr6Cr4W2 cuboctahedra, edges with six equivalent WZr6Cr4W2 cuboctahedra, faces with six equivalent WZr6Cr4W2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2W4 cuboctahedra. Both W–W bond lengths are 2.67 Å. All W–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent W, and two equivalent Cr atoms to form distorted CrZr6Cr2W4 cuboctahedra that share corners with eight equivalent WZr6Cr4W2 cuboctahedra, corners with ten equivalent CrZr6Cr2W4 cuboctahedra, edges with six equivalent CrZr6Cr2W4 cuboctahedra, faces with six equivalent CrZr6Cr2W4 cuboctahedra, and faces with twelve equivalent WZr6Cr4W2 cuboctahedra. Both Cr–Cr bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiNi3W2 by Materials Project

W2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W is bonded in a 12-coordinate geometry to four equivalent W, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.83 Å) and three longer (2.91 Å) W–W bond lengths. There are three shorter (2.72 Å) and six longer (2.77 Å) W–Ni bond lengths. All W–Si bond lengths are 2.79 Å. Ni is bonded to six equivalent W, four equivalent Ni, and two equivalent Si atoms to form NiSi2Ni4W6 cuboctahedra that share corners with four equivalent SiNi6W6 cuboctahedra, corners with fourteen equivalent NiSi2Ni4W6 cuboctahedra, edges with six equivalent NiSi2Ni4W6 cuboctahedra, faces with six equivalent SiNi6W6 cuboctahedra, and faces with twelve equivalent NiSi2Ni4W6 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. Si is bonded to six equivalent W and six equivalent Ni atoms to form SiNi6W6 cuboctahedra that share corners with twelve equivalent NiSi2Ni4W6 cuboctahedra, edges with six equivalent SiNi6W6 cuboctahedra, faces with two equivalent SiNi6W6 cuboctahedra, and faces with eighteen equivalent NiSi2Ni4W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaW6NCl18 by Materials Project

CaW6NCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Cl1- atoms to form CaCl6 octahedra that share corners with six equivalent WNCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–Cl bond lengths are 2.82 Å. W+3.17+ is bonded to one N3- and five Cl1- atoms to form WNCl5 octahedra that share a cornercorner with one CaCl6 octahedra, corners with two equivalent WNCl5 octahedra, edges with two equivalent WNCl5 octahedra, and a faceface with one WNCl5 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. The W–N bond length is 2.18 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.49 Å. N3- is bonded in a 6-coordinate geometry to six equivalent W+3.17+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one W+3.17+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent W+3.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiW4 by Materials Project

HfW4Si is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Si atoms. All Hf–W bond lengths are 3.12 Å. All Hf–Si bond lengths are 3.26 Å. W is bonded to three equivalent Hf, six equivalent W, and three equivalent Si atoms to form a mixture of corner, edge, and face-sharing WHf3Si3W6 cuboctahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) W–W bond lengths. All W–Si bond lengths are 3.12 Å. Si is bonded in a 12-coordinate geometry to four equivalent Hf and twelve equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrW2O11 by Materials Project

ZrW2O11 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Zr and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMoW by Materials Project

ZrWMo is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent W and six equivalent Mo atoms. There are four shorter (3.17 Å) and two longer (3.18 Å) Zr–W bond lengths. There are two shorter (3.17 Å) and four longer (3.18 Å) Zr–Mo bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Mo atoms to form WZr6Mo4W2 cuboctahedra that share corners with eight equivalent MoZr6Mo2W4 cuboctahedra, corners with ten equivalent WZr6Mo4W2 cuboctahedra, edges with six equivalent WZr6Mo4W2 cuboctahedra, faces with six equivalent WZr6Mo4W2 cuboctahedra, and faces with twelve equivalent MoZr6Mo2W4 cuboctahedra. Both W–W bond lengths are 2.72 Å. All W–Mo bond lengths are 2.71 Å. Mo is bonded to six equivalent Zr, four equivalent W, and two equivalent Mo atoms to form MoZr6Mo2W4 cuboctahedra that share corners with eight equivalent WZr6Mo4W2 cuboctahedra, corners with ten equivalent MoZr6Mo2W4 cuboctahedra, edges with six equivalent MoZr6Mo2W4 cuboctahedra, faces with six equivalent MoZr6Mo2W4 cuboctahedra, and faces with twelve equivalent WZr6Mo4W2 cuboctahedra. Both Mo–Mo bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlW4 by Materials Project

ZrW4Al is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W and four equivalent Al atoms. All Zr–W bond lengths are 3.14 Å. All Zr–Al bond lengths are 3.27 Å. W is bonded to three equivalent Zr, six equivalent W, and three equivalent Al atoms to form a mixture of edge, face, and corner-sharing WZr3Al3W6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.68 Å) W–W bond lengths. All W–Al bond lengths are 3.13 Å. Al is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrVW by Materials Project

ZrVW crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent V and six equivalent W atoms. There are two shorter (3.11 Å) and four longer (3.12 Å) Zr–V bond lengths. There are two shorter (3.11 Å) and four longer (3.12 Å) Zr–W bond lengths. V is bonded to six equivalent Zr, two equivalent V, and four equivalent W atoms to form distorted VZr6V2W4 cuboctahedra that share corners with eight equivalent WZr6V4W2 cuboctahedra, corners with ten equivalent VZr6V2W4 cuboctahedra, edges with six equivalent VZr6V2W4 cuboctahedra, faces with six equivalent VZr6V2W4 cuboctahedra, and faces with twelve equivalent WZr6V4W2 cuboctahedra. Both V–V bond lengths are 2.66 Å. All V–W bond lengths are 2.66 Å. W is bonded to six equivalent Zr, four equivalent V, and two equivalent W atoms to form distorted WZr6V4W2 cuboctahedra that share corners with eight equivalent VZr6V2W4 cuboctahedra, corners with ten equivalent WZr6V4W2 cuboctahedra, edges with six equivalent WZr6V4W2 cuboctahedra, faces with six equivalent WZr6V4W2 cuboctahedra, and faces with twelve equivalent VZr6V2W4 cuboctahedra. Both W–W bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiW4 by Materials Project

ZrTiW4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ti and twelve equivalent W atoms. All Zr–Ti bond lengths are 3.28 Å. All Zr–W bond lengths are 3.14 Å. Ti is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent W atoms. All Ti–W bond lengths are 3.14 Å. W is bonded to three equivalent Zr, three equivalent Ti, and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WZr3Ti3W6 cuboctahedra. All W–W bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗