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DOE OSTI2020

Materials Data on YNi3 by Materials Project

YNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.10 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y and seven Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiY5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. In the second Ni site, Ni is bonded to six equivalent Y and six equivalent Ni atoms to form NiY6Ni6 cuboctahedra that share corners with twelve equivalent NiY5Ni7 cuboctahedra, edges with six equivalent NiY6Ni6 cuboctahedra, and faces with eighteen equivalent NiY5Ni7 cuboctahedra. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2FeB by Materials Project

Y2FeB crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Fe and six equivalent B atoms to form distorted YFe4B6 tetrahedra that share corners with eighteen YB4 tetrahedra and faces with sixteen YFe4B6 tetrahedra. All Y–Fe bond lengths are 2.79 Å. All Y–B bond lengths are 3.23 Å. In the second Y site, Y is bonded to four equivalent B atoms to form distorted YB4 tetrahedra that share corners with twenty-four YB4 tetrahedra and faces with four equivalent YFe4B6 tetrahedra. All Y–B bond lengths are 2.79 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent B atoms. All Fe–B bond lengths are 2.79 Å. B is bonded in a 8-coordinate geometry to ten Y and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5CuPb3 by Materials Project

Y5CuPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to two equivalent Cu and five equivalent Pb atoms. Both Y–Cu bond lengths are 2.82 Å. There are a spread of Y–Pb bond distances ranging from 3.08–3.61 Å. In the second Y site, Y is bonded to six equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing YPb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Y–Pb bond lengths are 3.24 Å. Cu is bonded to six equivalent Y atoms to form face-sharing CuY6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsY10(C2I9)2 by Materials Project

CsY10(C2I9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with six YCI5 octahedra, corners with two equivalent YC2I5 pentagonal bipyramids, faces with two equivalent YCI5 octahedra, and faces with two equivalent YC2I5 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Cs–I bond distances ranging from 4.02–4.44 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two C+3.25- and five I1- atoms. Both Y–C bond lengths are 2.48 Å. There are a spread of Y–I bond distances ranging from 2.94–3.61 Å. In the second Y3+ site, Y3+ is bonded to one C+3.25- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, edges with two YCI5 octahedra, and an edgeedge with one YC2I5 pentagonal bipyramid. The Y–C bond length is 2.23 Å. There are a spread of Y–I bond distances ranging from 3.02–3.37 Å. In the third Y3+ site, Y3+ is bonded to two C+3.25- and five I1- atoms to form distorted YC2I5 pentagonal bipyramids that share a cornercorner with one CsI12 cuboctahedra, a cornercorner with one YCI5 octahedra, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. Both Y–C bond lengths are 2.51 Å. There are a spread of Y–I bond distances ranging from 2.94–3.51 Å. In the fourth Y3+ site, Y3+ is bonded to one C+3.25- and five I1- atoms to form distorted YCI5 octahedra that share a cornercorner with one CsI12 cuboctahedra, a cornercorner with one YC2I5 pentagonal bipyramid, edges with two YCI5 octahedra, an edgeedge with one YC2I5 pentagonal bipyramid, and a faceface with one CsI12 cuboctahedra. The Y–C bond length is 2.22 Å. There are four shorter (3.07 Å) and one longer (3.39 Å) Y–I bond lengths. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four C+3.25- and four I1- atoms. There are a spread of Y–C bond distances ranging from 2.64–2.67 Å. There are a spread of Y–I bond distances ranging from 3.14–3.29 Å. There are two inequivalent C+3.25- sites. In the first C+3.25- site, C+3.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+3.25- atom. The C–C bond length is 1.42 Å. In the second C+3.25- site, C+3.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+3.25- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Y3+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Y3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5O4F7 by Materials Project

Y5O4F7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing YO3F3 pentagonal pyramids. There are a spread of Y–O bond distances ranging from 2.17–2.26 Å. There are a spread of Y–F bond distances ranging from 2.23–2.46 Å. In the second Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with two equivalent YO2F5 pentagonal bipyramids, a cornercorner with one YO3F3 pentagonal pyramid, an edgeedge with one YO2F5 pentagonal bipyramid, and an edgeedge with one YO3F3 pentagonal pyramid. There are one shorter (2.29 Å) and one longer (2.40 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.32 Å. In the third Y3+ site, Y3+ is bonded to two O2- and five F1- atoms to form distorted YO2F5 pentagonal bipyramids that share corners with four YO2F5 pentagonal bipyramids, corners with two equivalent YO3F3 pentagonal pyramids, and an edgeedge with one YO2F5 pentagonal bipyramid. There are one shorter (2.18 Å) and one longer (2.29 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.57 Å. There are a spread of Y–F bond distances ranging from 2.24–2.80 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.58 Å. There are one shorter (2.31 Å) and one longer (2.41 Å) Y–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Y3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to four Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10U4O27 by Materials Project

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.63 Å. In the ninth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Y5O12 by Materials Project

Dy3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y5O12 by Materials Project

Gd3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.30–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the fourth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.37 Å. In the fifth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the sixth Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.28–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, edges with three GdO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, edges with two YO6 octahedra, and edges with four GdO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four GdO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–O bond distances ranging from 2.28–2.36 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OGdY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd3Y trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OGd2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Gd3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing OGd3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Al7Cu2 by Materials Project

Y3Cu2Al7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Y–Cu bond lengths are 3.18 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Y–Al bond distances ranging from 3.19–3.27 Å. Cu is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Al atoms. There are three shorter (2.54 Å) and three longer (2.58 Å) Cu–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three equivalent Y, two equivalent Cu, and one Al atom. The Al–Al bond length is 2.76 Å. In the second Al site, Al is bonded to six equivalent Y and six equivalent Al atoms to form edge-sharing AlY6Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and three equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.39 Å. There are two shorter (3.29 Å) and one longer (3.71 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and two equivalent Y atoms. There are two shorter (3.03 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to eight Mg and two equivalent Y atoms. Both Mg–Y bond lengths are 3.52 Å. Y is bonded in a 8-coordinate geometry to twelve Mg and two equivalent Y atoms. Both Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si3Rh by Materials Project

Y2RhSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve equivalent Si atoms to form YSi12 cuboctahedra that share edges with twelve equivalent YSi8Rh4 cuboctahedra and faces with eight YSi12 cuboctahedra. All Y–Si bond lengths are 3.09 Å. In the second Y site, Y is bonded to four equivalent Rh and eight equivalent Si atoms to form a mixture of distorted edge and face-sharing YSi8Rh4 cuboctahedra. There are two shorter (3.03 Å) and two longer (3.17 Å) Y–Rh bond lengths. There are four shorter (3.04 Å) and four longer (3.13 Å) Y–Si bond lengths. Rh is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Si atoms. All Rh–Si bond lengths are 2.37 Å. Si is bonded in a 1-coordinate geometry to six Y, one Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY4Se5 by Materials Project

SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to six Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Y(CO4)3 by Materials Project

Na3Y(CO4)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.83 Å. In the third Na site, Na is bonded to five O atoms to form corner-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.32–2.58 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.50 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Y, and one C atom. In the fourth O site, O is bonded in a distorted tetrahedral geometry to three Na and one C atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one C atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Y, and one O atom. The O–O bond length is 1.35 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent Na, one Y, and one C atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one C atom. In the ninth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.34 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to two Na, one Y, and one C atom. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Y, and one O atom. In the twelfth O site, O is bonded in a water-like geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YIn7Cu5 by Materials Project

YCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to ten Cu and ten In atoms. There are a spread of Y–Cu bond distances ranging from 3.52–3.66 Å. There are a spread of Y–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven In atoms. There are a spread of Cu–Cu bond distances ranging from 2.72–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.77–3.00 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.14 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Y, six Cu, and three In atoms. Both In–In bond lengths are 3.28 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Y, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.01–3.11 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and five In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY4Rh5 by Materials Project

CeY4Rh5 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ce–Rh bond lengths are 2.97 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.96 Å) and four longer (3.02 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a body-centered cubic geometry to eight Rh atoms. There are four shorter (2.98 Å) and four longer (2.99 Å) Y–Rh bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Y atoms. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight Y atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3In5 by Materials Project

Y3In5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two 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 3.11–3.43 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten In atoms. There are a spread of Y–In bond distances ranging from 3.20–3.54 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to five Y and six In atoms. There are a spread of In–In bond distances ranging from 3.17–3.30 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms. There are two shorter (3.04 Å) and one longer (3.25 Å) In–In bond lengths. In the third In site, In is bonded in a 10-coordinate geometry to six Y and four In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl7Cu5 by Materials Project

YCu5Al7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to ten Cu and ten Al atoms. There are a spread of Y–Cu bond distances ranging from 3.20–3.36 Å. There are a spread of Y–Al bond distances ranging from 2.99–3.20 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, three Cu, and seven Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.51–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and six Al atoms. There are a spread of Cu–Al bond distances ranging from 2.64–2.76 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Y, four equivalent Cu, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.81 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to one Y, six Cu, and one Al atom. In the third Al site, Al is bonded in a 10-coordinate geometry to one Y, five Cu, and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.82 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Cu, and four Al atoms. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Y, five Cu, and three Al atoms.

36 MATERIALS SCIENCE↗