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DOE OSTI2020

Materials Data on IrW by Materials Project

WIr is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. W is bonded to four equivalent W and eight equivalent Ir atoms to form WIr8W4 cuboctahedra that share corners with eight equivalent IrIr4W8 cuboctahedra, corners with ten equivalent WIr8W4 cuboctahedra, edges with six equivalent WIr8W4 cuboctahedra, edges with twelve equivalent IrIr4W8 cuboctahedra, faces with eight equivalent IrIr4W8 cuboctahedra, and faces with twelve equivalent WIr8W4 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.80 Å) W–W bond lengths. There are a spread of W–Ir bond distances ranging from 2.75–2.82 Å. Ir is bonded to eight equivalent W and four equivalent Ir atoms to form IrIr4W8 cuboctahedra that share corners with eight equivalent WIr8W4 cuboctahedra, corners with ten equivalent IrIr4W8 cuboctahedra, edges with six equivalent IrIr4W8 cuboctahedra, edges with twelve equivalent WIr8W4 cuboctahedra, faces with eight equivalent WIr8W4 cuboctahedra, and faces with twelve equivalent IrIr4W8 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.82 Å) Ir–Ir bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3W3N by Materials Project

W3Co3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 2-coordinate geometry to six Co and two equivalent N atoms. There are a spread of W–Co bond distances ranging from 2.66–2.72 Å. Both W–N bond lengths are 2.14 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six equivalent W and six Co atoms. There are three shorter (2.38 Å) and three longer (2.55 Å) Co–Co bond lengths. In the second Co site, Co is bonded to six equivalent W and six equivalent Co atoms to form CoCo6W6 cuboctahedra that share edges with six equivalent NW6 octahedra and faces with six equivalent CoCo6W6 cuboctahedra. N is bonded to six equivalent W atoms to form NW6 octahedra that share corners with six equivalent NW6 octahedra and edges with six equivalent CoCo6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8Cu3W2 by Materials Project

W2Cu3Ga8 crystallizes in the cubic I-43d space group. The structure is three-dimensional. W is bonded in a 11-coordinate geometry to three equivalent Cu and eight Ga atoms. All W–Cu bond lengths are 2.77 Å. There are one shorter (2.58 Å) and seven longer (2.63 Å) W–Ga bond lengths. Cu is bonded in a distorted q6 geometry to two equivalent W and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.58–2.70 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent W, three equivalent Cu, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(W2Cl5)3 by Materials Project

Bi(W2Cl5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.45–2.52 Å. In the second W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the third W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the fourth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.48–2.52 Å. In the fifth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.50–2.52 Å. In the sixth W2+ site, W2+ is bonded to five Cl1- atoms to form edge-sharing WCl5 square pyramids. There are a spread of W–Cl bond distances ranging from 2.49–2.51 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.20 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one W2+ and one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W2+ and one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three W2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one W2+ and one Bi3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three W2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three W2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one W2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiW3 by Materials Project

W3Si is High-temperature superconductor structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. W is bonded to four equivalent W and two equivalent Si atoms to form distorted WSi2W4 octahedra that share corners with six equivalent WSi2W4 octahedra, edges with four equivalent SiW6 octahedra, and edges with eight equivalent WSi2W4 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–W bond lengths are 2.61 Å. Both W–Si bond lengths are 2.61 Å. Si is bonded to six equivalent W atoms to form SiW6 octahedra that share corners with six equivalent SiW6 octahedra and edges with twelve equivalent WSi2W4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B5W2 by Materials Project

W2B5 is Tungsten boride structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W+4.50+ is bonded in a 10-coordinate geometry to thirteen B+1.80- atoms. There are a spread of W–B bond distances ranging from 2.31–2.63 Å. There are four inequivalent B+1.80- sites. In the first B+1.80- site, B+1.80- is bonded in a 10-coordinate geometry to four equivalent W+4.50+ and six B+1.80- atoms. There is three shorter (1.83 Å) and three longer (1.95 Å) B–B bond length. In the second B+1.80- site, B+1.80- is bonded to six equivalent W+4.50+ and six equivalent B+1.80- atoms to form distorted face-sharing BB6W6 cuboctahedra. In the third B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms. All B–B bond lengths are 1.79 Å. In the fourth B+1.80- site, B+1.80- is bonded in a 9-coordinate geometry to six equivalent W+4.50+ and three equivalent B+1.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe6W6C by Materials Project

Fe6W6C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a 1-coordinate geometry to six Fe and one C atom. There are a spread of W–Fe bond distances ranging from 2.66–2.73 Å. The W–C bond length is 2.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to six equivalent W and six Fe atoms. There are three shorter (2.34 Å) and three longer (2.44 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six equivalent W and six equivalent Fe atoms to form FeFe6W6 cuboctahedra that share corners with six equivalent CW6 octahedra and faces with six equivalent FeFe6W6 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to six equivalent W atoms to form CW6 octahedra that share corners with twelve equivalent FeFe6W6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnIn2W by Materials Project

WMnIn2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. W is bonded in a distorted body-centered cubic geometry to four equivalent Mn and ten In atoms. There are three shorter (2.86 Å) and one longer (2.88 Å) W–Mn bond lengths. There are a spread of W–In bond distances ranging from 2.86–3.33 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent W and four equivalent In atoms. There are two shorter (2.86 Å) and two longer (2.87 Å) Mn–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent W and four equivalent In atoms to form distorted edge-sharing InIn4W4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.87 Å) In–In bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to six equivalent W, four equivalent Mn, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrW2 by Materials Project

ZrW2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent W atoms. All Zr–W bond lengths are 3.18 Å. W is bonded to six equivalent Zr and six equivalent W atoms to form a mixture of corner, edge, and face-sharing WZr6W6 cuboctahedra. All W–W bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(WO4)3 by Materials Project

In2(WO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 22–46°. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–43°. There is one shorter (1.80 Å) and three longer (1.82 Å) W–O bond length. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 14–34°. There is three shorter (1.81 Å) and one longer (1.82 Å) W–O bond length. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.20 Å. In the third In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six WO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.13–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one In3+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one W6+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaZrWO9 by Materials Project

Ba3CaZrWO9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.08 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ca–O bond distances ranging from 2.18–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (2.23 Å) and three longer (2.46 Å) Ca–O bond lengths. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.07 Å) and three longer (2.14 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.90 Å) and three longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 1.88–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 2.08–2.15 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.99–2.08 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 1.92–2.19 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is three shorter (1.92 Å) and three longer (2.02 Å) W–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the seventeenth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2WN2 by Materials Project

Ca2WN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to one Ca2+, one W2+, and one N3- atom. The Ca–Ca bond length is 2.39 Å. The Ca–W bond length is 2.42 Å. The Ca–N bond length is 2.55 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two Ca2+, one W2+, and four N3- atoms. The Ca–Ca bond length is 2.79 Å. The Ca–W bond length is 2.41 Å. There are a spread of Ca–N bond distances ranging from 2.57–3.10 Å. In the third Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Ca–N bond distances ranging from 2.58–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to one Ca2+ and three N3- atoms. There are one shorter (2.59 Å) and two longer (2.64 Å) Ca–N bond lengths. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. The W–W bond length is 1.93 Å. There are a spread of W–N bond distances ranging from 1.66–2.66 Å. In the second W2+ site, W2+ is bonded in a 1-coordinate geometry to one Ca2+, one W2+, and three N3- atoms. There are a spread of W–N bond distances ranging from 1.65–2.65 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three Ca2+ and one W2+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two W2+ atoms. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Cu3(WO4)6 by Materials Project

Y2Cu3(WO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Y–O bond distances ranging from 2.21–2.38 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.32 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share a cornercorner with one YO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of W–O bond distances ranging from 1.82–2.19 Å. In the sixth W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.74–2.32 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.61 Å. In the third Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two W6+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one W6+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one W6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one W6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two W6+ and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W6+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two W6+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two W6+ and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two W6+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnW2O5 by Materials Project

ZnW2O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one W2O5 sheet oriented in the (0, 1, 0) direction and two zinc molecules. In the W2O5 sheet, there are three inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the second W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. In the third W4+ site, W4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.73–2.09 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two W4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. The O–W bond length is 2.08 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three W4+ atoms. Both O–W bond lengths are 2.09 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. The O–W bond length is 1.73 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one W4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlNi(WO4)2 by Materials Project

NiAl(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent NiO6 octahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of W–O bond distances ranging from 1.86–2.12 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Ni–O bond distances ranging from 2.07–2.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Ni2+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W+5.50+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W+5.50+, one Ni2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W+5.50+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te4MoW3(SeS)2 by Materials Project

(WTe2)2WSe2MoS2 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 WSe2 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 S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–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 Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W+3.33+ 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 W+3.33+ atoms. In each WTe2 sheet, W+3.33+ is bonded to six equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
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 S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–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 Mo6+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.46 Å. 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 equivalent Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Mo(WS2)3 by Materials Project

WTe2(WS2)2MoS2 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; two WS2 sheets oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo6+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mo6+ atoms. In each WS2 sheet, W+3.33+ is bonded to six equivalent S2- atoms to form distorted edge-sharing WS6 pentagonal pyramids. All W–S bond lengths are 2.44 Å. S2- is bonded in a 3-coordinate geometry to three equivalent W+3.33+ atoms. In the WTe2 sheet, W+3.33+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. All W–Te bond lengths are 2.71 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms.

36 MATERIALS SCIENCE↗