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DOE OSTI2020

Materials Data on EuY2O4 by Materials Project

EuY2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.93 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.84 Å. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.86 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.58–2.89 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.25–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.38 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Y–O bond distances ranging from 2.25–2.36 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the seventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of edge and corner-sharing OEu2Y3 square pyramids. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Eu2+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 square pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Eu2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OEu2Y3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Eu2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Os by Materials Project

Y3Os is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Os atoms. There are a spread of Y–Os bond distances ranging from 2.88–3.18 Å. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Os atoms. There are one shorter (2.77 Å) and one longer (2.84 Å) Y–Os bond lengths. Os is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4ZrMn5O15 by Materials Project

Y4ZrMn5O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first 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 2.31–2.81 Å. In the second 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 2.26–2.68 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.42 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 pentagonal bipyramids, edges with two equivalent ZrO7 pentagonal bipyramids, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.29–2.37 Å. In the fifth 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 2.30–2.81 Å. In the sixth 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 2.25–2.79 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 2.24–2.57 Å. In the eighth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.41 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, edges with two equivalent YO7 hexagonal pyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.12–2.29 Å. In the second Zr3+ site, Zr3+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and edges with three MnO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. There are ten inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.14 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.16 Å. In the fifth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 hexagonal pyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.05–2.20 Å. In the sixth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one YO7 hexagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the seventh Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.14 Å. In the eighth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.10 Å. In the ninth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.11 Å. In the tenth Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one ZrO7 pentagonal bipyramid, corners with six MnO5 trigonal bipyramids, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.95–2.21 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the third O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OY2Mn3 trigonal bipyramid. In the fourth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OZrMn3 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventh O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form distorted OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the eighth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OZrMn3 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form OY2ZrMn tetrahedra that share corners with ten OY2ZrMn tetrahedra, edges with three OY3Mn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY2ZrMn tetrahedra, and edges with two OYMn3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY2ZrMn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OY2Mn3 trigonal bipyramid, corners with three OYMn3 trigonal pyramids, and edges with three OY2ZrMn tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY2ZrMn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, corners with two OYMn3 trigonal pyramids, edges with three OY3Mn tetrahedra, and an edgeedge with one OYMn3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Mn3+ atom to form OY3Mn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OYMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn tetrahedra, a cornercorner with one OZrMn3 trigonal pyramid, edges with three OY3Mn tetrahedra, an edgeedge with one OY2Mn3 trigonal bipyramid, and an edgeedge with one OYMn3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to two Y3+, one Zr3+, and one Mn3+ atom to form distorted OY2ZrMn tetrahedra that share corners with ten OY3Mn te

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form distorted MgY4Mg8 cuboctahedra that share corners with eighteen equivalent MgY4Mg8 cuboctahedra, edges with eight equivalent YY3Mg9 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with eight equivalent YY3Mg9 cuboctahedra, and faces with twelve MgY4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.49 Å. All Mg–Y bond lengths are 3.30 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Y atoms to form MgY6Mg6 cuboctahedra that share corners with eighteen equivalent YY3Mg9 cuboctahedra, edges with eighteen MgY4Mg8 cuboctahedra, faces with six equivalent YY3Mg9 cuboctahedra, and faces with fourteen MgY4Mg8 cuboctahedra. All Mg–Y bond lengths are 3.42 Å. Y is bonded to nine Mg and three equivalent Y atoms to form YY3Mg9 cuboctahedra that share corners with nine equivalent MgY6Mg6 cuboctahedra, corners with nine equivalent YY3Mg9 cuboctahedra, edges with six equivalent YY3Mg9 cuboctahedra, edges with twelve equivalent MgY4Mg8 cuboctahedra, faces with five equivalent YY3Mg9 cuboctahedra, and faces with fifteen MgY4Mg8 cuboctahedra. All Y–Y bond lengths are 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first 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, and edges with six 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 second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, and edges with six 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. There are eight inequivalent Y3+ sites. In the first 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, an edgeedge with one GdO6 octahedra, and edges with five 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 second Y3+ site, Y3+ is bonded to six O2- atoms to form 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 55–56°. There are a spread of Y–O bond distances ranging from 2.30–2.32 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are four shorter (2.28 Å) and two longer (2.36 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three GdO6 octahedra, corners with three YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. 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 corners with six YO6 octahedra, an edgeedge with one GdO6 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 sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent 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 2.27–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two equivalent 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 2.27–2.35 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three GdO6 octahedra, and edges with three 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. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 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 OY4 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 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 OY4 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 distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth 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 OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCu5Sn by Materials Project

YCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Y–Cu bond distances ranging from 2.89–3.38 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Y–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.55 Å. There are one shorter (2.76 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Y, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Y and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(InPb)3 by Materials Project

Y2(InPb)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Y is bonded to six In and six Pb atoms to form YIn6Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with six equivalent YIn6Pb6 cuboctahedra, and faces with six InY4In2Pb6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.40 Å) Y–In bond lengths. There are two shorter (3.37 Å) and four longer (3.38 Å) Y–Pb bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Y, two equivalent In, and six Pb atoms to form distorted InY4In2Pb6 cuboctahedra that share corners with eight PbY4In4 cuboctahedra, corners with twelve equivalent InY4In2Pb6 cuboctahedra, edges with four equivalent InY4In4Pb4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight PbY4In4 cuboctahedra, faces with two equivalent PbY4In8 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. Both In–In bond lengths are 3.36 Å. There are two shorter (3.37 Å) and four longer (3.40 Å) In–Pb bond lengths. In the second In site, In is bonded to four equivalent Y, four equivalent In, and four equivalent Pb atoms to form distorted InY4In4Pb4 cuboctahedra that share corners with four equivalent InY4In4Pb4 cuboctahedra, corners with eight equivalent PbY4In4 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In4 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. All In–Pb bond lengths are 3.40 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with sixteen InY4In2Pb6 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent InY4In2Pb6 cuboctahedra, edges with twelve PbY4In4 cuboctahedra, faces with two equivalent InY4In4Pb4 cuboctahedra, and faces with four equivalent PbY4In4 cuboctahedra. In the second Pb site, Pb is bonded to four equivalent Y and eight In atoms to form PbY4In8 cuboctahedra that share corners with twelve PbY4In8 cuboctahedra, edges with eight equivalent YIn6Pb6 cuboctahedra, edges with eight equivalent InY4In2Pb6 cuboctahedra, edges with eight equivalent PbY4In4 cuboctahedra, faces with four equivalent YIn6Pb6 cuboctahedra, faces with six PbY4In8 cuboctahedra, and faces with eight InY4In2Pb6 cuboctahedra. In the third Pb site, Pb is bonded to four equivalent Y and four equivalent In atoms to form distorted PbY4In4 cuboctahedra that share corners with eight equivalent YIn6Pb6 cuboctahedra, corners with eight equivalent InY4In2Pb6 cuboctahedra, corners with eight equivalent PbY4In8 cuboctahedra, edges with four equivalent YIn6Pb6 cuboctahedra, edges with four equivalent PbY4In4 cuboctahedra, edges with twelve InY4In2Pb6 cuboctahedra, and faces with six PbY4In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ni by Materials Project

Y3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Y3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted water-like geometry to two equivalent Ni atoms. There are one shorter (2.78 Å) and one longer (2.84 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.75 Å) and one longer (2.80 Å) Y–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Mn3Ga2Si by Materials Project

Y3Mn3Ga2Si crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to six equivalent Mn, three Ga, and two equivalent Si atoms. There are a spread of Y–Mn bond distances ranging from 3.18–3.37 Å. There are one shorter (2.95 Å) and two longer (2.97 Å) Y–Ga bond lengths. Both Y–Si bond lengths are 2.93 Å. Mn is bonded in a 12-coordinate geometry to six equivalent Y, two equivalent Mn, three Ga, and one Si atom. Both Mn–Mn bond lengths are 2.84 Å. There are two shorter (2.65 Å) and one longer (2.81 Å) Mn–Ga bond lengths. The Mn–Si bond length is 2.69 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Y and six equivalent Mn atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms. Si is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ir by Materials Project

Y3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.77 Å) and one longer (2.87 Å) Y–Ir bond lengths. In the second Y site, Y is bonded in a 2-coordinate geometry to three equivalent Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.87–3.25 Å. Ir is bonded in a 6-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ru by Materials Project

Y3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Y–Ru bond lengths. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Y–Ru bond distances ranging from 2.87–3.24 Å. Ru is bonded in a 6-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YFeCl2O3 by Materials Project

YFeO3Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O and two Cl atoms. There are a spread of Y–O bond distances ranging from 2.30–2.44 Å. There are one shorter (3.02 Å) and one longer (3.03 Å) Y–Cl bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to two equivalent O and four equivalent Cl atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.79 Å. All Fe–Cl bond lengths are 2.46 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three equivalent Y atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Fe atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Y and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Ta3O18 by Materials Project

Y7Ta3O18 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Y–O bond distances ranging from 2.21–2.54 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 2.27–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Y–O bond distances ranging from 2.21–2.47 Å. In the fourth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Y–O bond distances ranging from 2.21–2.46 Å. In the fifth 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 2.31–2.62 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one TaO7 pentagonal bipyramid, an edgeedge with one TaO6 octahedra, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Y–O bond distances ranging from 2.22–2.55 Å. In the seventh 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 2.25–2.65 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 2.27–2.46 Å. There are four inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with four YO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. In the third Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share a cornercorner with one TaO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one TaO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ta–O bond distances ranging from 2.00–2.18 Å. In the fourth Ta5+ site, Ta5+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ta–O bond distances ranging from 2.01–2.40 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Ta5+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta5+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra and edges with four OY3Ta tetrahedra. In the seventeenth O2- site, O2- is bonded to one Y3+ and three Ta5+ atoms to form a mixture of distorted edge and corner-sharing OYTa3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2C3O11 by Materials Project

Y2C3O11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.51 Å. There are two 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 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.36 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to seven Mg and five equivalent Y atoms to form a mixture of corner, edge, and face-sharing MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.39 Å. There are a spread of Mg–Y bond distances ranging from 3.42–3.63 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to seven Mg and four equivalent Y atoms. There are two shorter (3.07 Å) and two longer (3.39 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.30 Å. Y is bonded in a 12-coordinate geometry to nine Mg and three equivalent Y atoms. There are two shorter (3.39 Å) and one longer (3.48 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga8Co by Materials Project

Y2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of corner and face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.00–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.00 Å. There are two shorter (2.93 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Y and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe4Si9 by Materials Project

Y2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Y–Fe bond lengths are 3.21 Å. There are a spread of Y–Si bond distances ranging from 2.87–3.20 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to ten Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.69 Å. In the second Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Y and seven Si atoms. There are four shorter (2.31 Å) and three longer (2.46 Å) Fe–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to three equivalent Y, three equivalent Fe, and four Si atoms. There are one shorter (2.40 Å) and three longer (2.65 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three equivalent Y, three equivalent Fe, and three equivalent Si atoms. All Si–Si bond lengths are 2.64 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.50 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Y, four equivalent Fe, and six Si atoms. All Si–Si bond lengths are 2.66 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six equivalent Fe and eight Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4C4I3Br by Materials Project

(YCI)2Y2C2IBr crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Y2C2IBr sheet oriented in the (0, 0, 1) direction and one YCI sheet oriented in the (0, 0, 1) direction. In the Y2C2IBr sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.11 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to five C2- and three equivalent Br1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Y–Br bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the YCI sheet, there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.71 Å. There are two shorter (3.10 Å) and one longer (3.24 Å) Y–I bond lengths. In the second Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five C2- and three equivalent I1- atoms. There are a spread of Y–C bond distances ranging from 2.35–2.70 Å. There are two shorter (3.10 Å) and one longer (3.23 Å) Y–I bond lengths. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Y3+ and one C2- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗