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DOE OSTI2020

Materials Data on CeY(AlPd)2 by Materials Project

CeY(PdAl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.02 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.95–3.03 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.97–3.03 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Y–Pd bond distances ranging from 2.99–3.01 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Pd and six Al atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.03 Å. There are two shorter (3.23 Å) and four longer (3.31 Å) Y–Al bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Pd atoms. There are three shorter (3.00 Å) and two longer (3.02 Å) Y–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are two shorter (2.80 Å) and one longer (2.82 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce, two equivalent Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.81–2.83 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to two equivalent Ce, four Y, and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.80–2.82 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to two Ce, one Y, and six Al atoms. There are a spread of Pd–Al bond distances ranging from 2.66–2.69 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to one Ce, two Y, and six Al atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y and four Pd atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the fourth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the fifth Al site, Al is bonded in a 4-coordinate geometry to two equivalent Y and four Pd atoms. In the sixth Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Si4 by Materials Project

Y5Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Y–Si bond distances ranging from 2.95–3.44 Å. In the second Y site, Y is bonded to six Si atoms to form a mixture of distorted face, edge, and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of Y–Si bond distances ranging from 3.05–3.14 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.85–3.02 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 2.83–3.03 Å. In the fifth Y site, Y is bonded to six Si atoms to form a mixture of distorted face and corner-sharing YSi6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Y–Si bond distances ranging from 2.93–3.20 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Y and one Si atom. The Si–Si bond length is 2.49 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Y and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4US7 by Materials Project

UY4S7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with three YS6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent US6 octahedra, edges with three equivalent YS6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of U–S bond distances ranging from 2.70–2.82 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent US6 octahedra, corners with four YS6 octahedra, an edgeedge with one US6 octahedra, edges with three equivalent YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Y–S bond distances ranging from 2.75–2.96 Å. In the second Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with two equivalent US6 octahedra, corners with six YS6 octahedra, edges with four YS6 octahedra, edges with two equivalent YS7 pentagonal bipyramids, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Y–S bond distances ranging from 2.73–2.97 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one YS6 octahedra, corners with two equivalent US6 octahedra, corners with six YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent US6 octahedra, and an edgeedge with one YS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Y–S bond distances ranging from 2.70–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share a cornercorner with one US6 octahedra, a cornercorner with one YS6 octahedra, corners with four YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, and edges with six YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–S bond distances ranging from 2.68–2.75 Å. There are seven inequivalent S sites. In the first S site, S is bonded to one U and three Y atoms to form distorted SY3U tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the second S site, S is bonded to four Y atoms to form distorted SY4 tetrahedra that share corners with three SY3U tetrahedra, corners with nine SY4U trigonal bipyramids, and edges with four SY5 trigonal bipyramids. In the third S site, S is bonded to one U and four Y atoms to form SY4U trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY4 tetrahedra, and edges with five SY4U trigonal bipyramids. In the fourth S site, S is bonded to two equivalent U and three Y atoms to form SY3U2 trigonal bipyramids that share corners with five SY3U tetrahedra, corners with four SY5 trigonal bipyramids, an edgeedge with one SY3U tetrahedra, and edges with five SY4U trigonal bipyramids. In the fifth S site, S is bonded in a square co-planar geometry to two equivalent U and two equivalent Y atoms. In the sixth S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY3U tetrahedra, corners with six SY5 trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY3U2 trigonal bipyramids. In the seventh S site, S is bonded to five Y atoms to form distorted SY5 trigonal bipyramids that share corners with four equivalent SY4 tetrahedra, corners with six SY4U trigonal bipyramids, edges with three SY3U tetrahedra, and edges with six SY4U trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six Y atoms. There are three shorter (3.42 Å) and three longer (3.43 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Y atoms. There are three shorter (3.42 Å) and three longer (3.43 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Y atoms to form a mixture of edge, face, and corner-sharing YY12 cuboctahedra. There are six shorter (3.52 Å) and six longer (3.55 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with twelve YY12 cuboctahedra, and faces with fourteen YY12 cuboctahedra. All Y–Y bond lengths are 3.55 Å. In the third Y site, Y is bonded to six Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with eighteen YY9Mg3 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, and faces with eight YY9Mg3 cuboctahedra. All Y–Y bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6RuI10 by Materials Project

Y6RuI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ru bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Ru and five I atoms to form a mixture of distorted edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ru bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.06–3.41 Å. In the third Y site, Y is bonded to one Ru and five I atoms to form a mixture of edge and corner-sharing YRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ru bond length is 2.78 Å. There are a spread of Y–I bond distances ranging from 3.03–3.31 Å. Ru is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6OsI10 by Materials Project

Y6OsI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Os bond length is 2.70 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Os and five I atoms to form a mixture of distorted corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Os bond length is 2.70 Å. There are a spread of Y–I bond distances ranging from 3.06–3.40 Å. In the third Y site, Y is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing YOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Os bond length is 2.78 Å. There are a spread of Y–I bond distances ranging from 3.03–3.32 Å. Os is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6IrI10 by Materials Project

Y6IrI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing YIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ir bond length is 2.75 Å. There are a spread of Y–I bond distances ranging from 3.12–3.33 Å. In the second Y site, Y is bonded to one Ir and five I atoms to form a mixture of distorted corner and edge-sharing YIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Ir bond length is 2.67 Å. There are a spread of Y–I bond distances ranging from 3.06–3.38 Å. In the third Y site, Y is bonded to one Ir and five I atoms to form a mixture of corner and edge-sharing YIrI5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ir bond length is 2.77 Å. There are a spread of Y–I bond distances ranging from 3.02–3.31 Å. Ir is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Y5In9 by Materials Project

Li2Y5In9 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to eight In atoms. There are a spread of Li–In bond distances ranging from 2.83–3.31 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six In atoms. There are a spread of Li–In bond distances ranging from 2.97–3.35 Å. There are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.21–3.32 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.21–3.34 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.15–3.49 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Y–In bond distances ranging from 3.16–3.39 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to one Li, five Y, and two equivalent In atoms. Both In–In bond lengths are 3.03 Å. In the second In site, In is bonded in a 1-coordinate geometry to two equivalent Li and five Y atoms. In the third In site, In is bonded in a 1-coordinate geometry to two equivalent Li, five Y, and four In atoms. There are a spread of In–In bond distances ranging from 3.23–3.33 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to two Li, five Y, and three In atoms. In the fifth In site, In is bonded in a distorted square pyramidal geometry to five Y and four equivalent In atoms. In the sixth In site, In is bonded in a 5-coordinate geometry to five Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6NiBr10 by Materials Project

Y6NiBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.63 Å. There are a spread of Y–Br bond distances ranging from 2.91–3.07 Å. In the second Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.07 Å. In the third Y site, Y is bonded to one Ni and five Br atoms to form a mixture of edge and corner-sharing YNiBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The Y–Ni bond length is 2.65 Å. There are a spread of Y–Br bond distances ranging from 2.82–3.07 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the fourth Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6CoI10 by Materials Project

Y6CoI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Y–Co bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.11–3.37 Å. In the second Y site, Y is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. The Y–Co bond length is 2.58 Å. There are a spread of Y–I bond distances ranging from 3.06–3.42 Å. In the third Y site, Y is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing YCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Y–Co bond length is 2.71 Å. There are a spread of Y–I bond distances ranging from 3.02–3.34 Å. Co is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Si3O11 by Materials Project

Y3Si3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.50 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.62 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.44 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three Y atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Y and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7(TeAu)2 by Materials Project

Y7(AuTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Au and three Te atoms to form a mixture of distorted corner, edge, and face-sharing YTe3Au2 trigonal bipyramids. Both Y–Au bond lengths are 2.97 Å. There are one shorter (3.13 Å) and two longer (3.21 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to three equivalent Au and one Te atom. There are two shorter (2.94 Å) and one longer (3.21 Å) Y–Au bond lengths. The Y–Te bond length is 3.19 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Au and two equivalent Te atoms. Both Y–Au bond lengths are 3.01 Å. Both Y–Te bond lengths are 3.15 Å. In the fourth Y site, Y is bonded in a 5-coordinate geometry to three Te atoms. There are two shorter (3.26 Å) and one longer (3.34 Å) Y–Te bond lengths. Au is bonded in a 7-coordinate geometry to seven Y atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6PdBr10 by Materials Project

Y6PdBr10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Pd bond length is 2.73 Å. There are a spread of Y–Br bond distances ranging from 2.83–3.03 Å. In the second Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The Y–Pd bond length is 2.71 Å. There are a spread of Y–Br bond distances ranging from 2.92–3.04 Å. In the third Y site, Y is bonded to one Pd and five Br atoms to form a mixture of edge and corner-sharing YPdBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The Y–Pd bond length is 2.73 Å. There are a spread of Y–Br bond distances ranging from 2.84–3.09 Å. Pd is bonded in an octahedral geometry to six Y atoms. There are five inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Y atoms. In the third Br site, Br is bonded in a see-saw-like geometry to four Y atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Y atoms. In the fifth Br site, Br is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with eight equivalent YY4Mg8 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight YY4Mg8 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.44 Å. Both Mg–Y bond lengths are 3.34 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with six MgY2Mg10 cuboctahedra, edges with twelve YY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.33–3.38 Å. All Mg–Y bond lengths are 3.33 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen MgY2Mg10 cuboctahedra, edges with four equivalent YY4Mg8 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with ten MgY2Mg10 cuboctahedra, and faces with ten YY4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. All Mg–Y bond lengths are 3.38 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with six YY4Mg8 cuboctahedra, edges with twelve MgY2Mg10 cuboctahedra, faces with four YY4Mg8 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.38 Å. There are two shorter (3.28 Å) and two longer (3.33 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY2Mg10 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. There are two shorter (3.38 Å) and two longer (3.50 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY4Mg8 cuboctahedra, corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with six YY4Mg8 cuboctahedra, and faces with fourteen MgY2Mg10 cuboctahedra. Both Y–Y bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.42 Å. There are one shorter (3.28 Å) and two longer (3.34 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Y atoms to form distorted MgY5Mg7 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY4Mg8 cuboctahedra, edges with eight YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with eight YY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.45 Å. There are a spread of Mg–Y bond distances ranging from 3.29–3.53 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with twelve MgY5Mg7 cuboctahedra, edges with three equivalent MgY5Mg7 cuboctahedra, edges with six YY4Mg8 cuboctahedra, faces with five MgY5Mg7 cuboctahedra, and faces with nine YY4Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.31 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.31–3.49 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and four Y atoms. Both Mg–Mg bond lengths are 3.31 Å. There are two shorter (3.32 Å) and two longer (3.37 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with six MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with nine MgY5Mg7 cuboctahedra. There are two shorter (3.31 Å) and two longer (3.48 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with twelve YY4Mg8 cuboctahedra, edges with three equivalent YY4Mg8 cuboctahedra, edges with eight MgY5Mg7 cuboctahedra, faces with five YY4Mg8 cuboctahedra, and faces with eight MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6RhI10 by Materials Project

Y6RhI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Rh and five I atoms to form a mixture of distorted edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.66 Å. There are a spread of Y–I bond distances ranging from 3.06–3.38 Å. In the second Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Y–Rh bond length is 2.76 Å. There are a spread of Y–I bond distances ranging from 3.02–3.30 Å. In the third Y site, Y is bonded to one Rh and five I atoms to form a mixture of edge and corner-sharing YRhI5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–Rh bond length is 2.73 Å. There are a spread of Y–I bond distances ranging from 3.12–3.33 Å. Rh is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6NiI10 by Materials Project

Y6NiI10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.67 Å. There are a spread of Y–I bond distances ranging from 3.12–3.36 Å. In the second Y site, Y is bonded to one Ni and five I atoms to form a mixture of edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. The Y–Ni bond length is 2.69 Å. There are a spread of Y–I bond distances ranging from 3.06–3.36 Å. In the third Y site, Y is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing YNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Y–Ni bond length is 2.68 Å. There are a spread of Y–I bond distances ranging from 3.05–3.34 Å. Ni is bonded in an octahedral geometry to six Y atoms. There are five inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to two Y atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Y atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗