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DOE OSTI2020

Materials Data on Y3(SiRh)2 by Materials Project

Y3(RhSi)2 crystallizes in the orthorhombic Pbcm 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 four equivalent Rh and five Si atoms. There are a spread of Y–Rh bond distances ranging from 2.90–3.10 Å. There are a spread of Y–Si bond distances ranging from 2.96–3.40 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four equivalent Rh and five Si atoms. There are two shorter (3.02 Å) and two longer (3.10 Å) Y–Rh bond lengths. There are a spread of Y–Si bond distances ranging from 2.97–3.28 Å. Rh is bonded in a 9-coordinate geometry to six Y and three Si atoms. There are a spread of Rh–Si bond distances ranging from 2.49–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Y and two equivalent Rh atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Y and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ni13B2 by Materials Project

Y3Ni13B2 crystallizes in the hexagonal P6/mmm 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 eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.25 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.86 Å. All Y–B bond lengths are 2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Y, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.46 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si2O7 by Materials Project

Y2Si2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.21–2.43 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.69 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.75 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.56 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.80 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.60 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.44 Å. In the ninth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.76 Å. In the tenth 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 2.25–2.47 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.81 Å. In the twelfth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.63 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.72 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Y3+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Y3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co2 by Materials Project

Y3Co2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.81–3.66 Å. In the second Y site, Y is bonded in a distorted trigonal non-coplanar geometry to three Co atoms. There are two shorter (2.74 Å) and one longer (3.07 Å) Y–Co bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.91–3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.37 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6O5F8 by Materials Project

Y6O5F8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.29 Å. There are a spread of Y–F bond distances ranging from 2.33–2.39 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.33 Å. There are a spread of Y–F bond distances ranging from 2.42–2.52 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are two shorter (2.23 Å) and one longer (2.30 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.59 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.38 Å. There are a spread of Y–F bond distances ranging from 2.35–2.50 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.33 Å. There are a spread of Y–F bond distances ranging from 2.27–2.47 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. There are a spread of Y–F bond distances ranging from 2.30–2.63 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three 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 distorted trigonal planar 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 4-coordinate geometry to four Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6O5F8 by Materials Project

Y6O5F8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. There are a spread of Y–F bond distances ranging from 2.32–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.28 Å) and one longer (2.32 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.23–2.50 Å. In the third Y3+ site, Y3+ is bonded in a distorted pentagonal bipyramidal geometry to three O2- and four F1- atoms. There are two shorter (2.22 Å) and one longer (2.35 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.28–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. There are a spread of Y–F bond distances ranging from 2.29–2.45 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.20–2.38 Å. There are a spread of Y–F bond distances ranging from 2.28–2.53 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are a spread of Y–F bond distances ranging from 2.28–2.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with three equivalent FY4 tetrahedra. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 tetrahedra that share corners with four OY4 tetrahedra, an edgeedge with one FY4 tetrahedra, and edges with three OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 tetrahedra. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Y3+ atoms. In the second F1- site, F1- is bonded to four Y3+ atoms to form distorted FY4 tetrahedra that share corners with two equivalent OY4 tetrahedra, corners with two equivalent FY4 tetrahedra, and edges with four OY4 tetrahedra. 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 three Y3+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sb2O7 by Materials Project

Y2Sb2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.34–2.60 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the third 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 2.23–2.60 Å. In the fourth 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 2.34–2.60 Å. In the fifth 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 2.23–2.58 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.41 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 2.23–2.59 Å. In the eighth 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 2.23–2.59 Å. In the ninth 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 2.23–2.59 Å. In the tenth 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 2.23–2.58 Å. In the eleventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.40 Å. In the twelfth 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 2.34–2.60 Å. There are eleven inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.43 Å. In the second Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the third Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fourth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the fifth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the sixth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the seventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.22–2.44 Å. In the eighth Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Sb–O bond distances ranging from 2.23–2.43 Å. In the ninth Sb4+ site, Sb4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.53 Å. In the tenth Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the eleventh Sb4+ site, Sb4+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eleventh O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with eight OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY2Sb2 tetrahedra and edges with four OY3Sb tetrahedra. In the fourteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. The O–Sb bond length is 2.03 Å. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the eighteenth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form distorted OY2Sb2 tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the twenty-first O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY2Sb2 tetrahedra and edges with three OY3Sb tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. The O–Sb bond length is 2.03 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the twenty-fifth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with ten OY3Sb tetrahedra and edges with three OY2Sb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. The O–Sb bond length is 2.00 Å. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. The O–Sb bond length is 1.99 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-second O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form OY3Sb tetrahedra that share corners with six OY3Sb tetrahedra and edges with four OY2Sb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. The O–Sb bond length is 2.02 Å. In the thirty-sixth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Sb4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Sb4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb4+ atoms. In the fortieth O2- site, O2- is bonded to two Y3+ and two Sb4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sb2 tetrahedra. In the forty-first O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra. In the forty-second O2- site, O2- is bonded to three Y3+ and one Sb4+ atom to form a mixture of edge and corner-sharing OY3Sb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Pb by Materials Project

Y3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Pb atoms to form distorted YY8Pb4 cuboctahedra that share corners with twelve equivalent YY8Pb4 cuboctahedra, edges with eight equivalent YY8Pb4 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with ten equivalent YY8Pb4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.57 Å) Y–Y bond lengths. All Y–Pb bond lengths are 3.57 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Pb atoms. All Y–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Y atoms to form PbY12 cuboctahedra that share corners with four equivalent PbY12 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, edges with sixteen equivalent YY8Pb4 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with eight equivalent YY8Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YThFe14B by Materials Project

ThYFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Y, sixteen Fe, and one B atom. The Th–Th bond length is 3.56 Å. Both Th–Y bond lengths are 3.80 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.37 Å. The Th–B bond length is 2.89 Å. Y is bonded in a 12-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.23 Å. Both Y–B bond lengths are 3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. The Fe–B bond length is 2.09 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Y, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. In the third Fe site, Fe is bonded to two equivalent Th, one Y, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeYTh2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.50 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.05 Å. In the sixth Fe site, Fe is bonded to two equivalent Th, two equivalent Y, and eight Fe atoms to form a mixture of corner and face-sharing FeY2Th2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Th, two equivalent Y, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3Fe14 by Materials Project

Y2Fe14Ga3 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 in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.89–3.28 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Fe and six equivalent Ga atoms. There are a spread of Y–Fe bond distances ranging from 2.98–3.16 Å. All Y–Ga bond lengths are 3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y, ten Fe, and three equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.28–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Y, seven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–2.54 Å. Both Fe–Ga bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to three Y, seven Fe, and two equivalent Ga atoms to form distorted FeY3Ga2Fe7 cuboctahedra that share corners with five equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with three equivalent GaY2Fe10 cuboctahedra, edges with five equivalent FeY3Ga2Fe7 cuboctahedra, faces with two equivalent GaY2Fe10 cuboctahedra, and faces with eight equivalent FeY3Ga2Fe7 cuboctahedra. Both Fe–Fe bond lengths are 2.47 Å. Both Fe–Ga bond lengths are 2.48 Å. Ga is bonded to two equivalent Y and ten Fe atoms to form GaY2Fe10 cuboctahedra that share corners with four equivalent GaY2Fe10 cuboctahedra, corners with ten equivalent FeY3Ga2Fe7 cuboctahedra, edges with six equivalent FeY3Ga2Fe7 cuboctahedra, faces with four equivalent FeY3Ga2Fe7 cuboctahedra, and faces with six equivalent GaY2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr(SnPd2)2 by Materials Project

ErY(Pd2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.92 Å) and six longer (2.94 Å) Er–Pd bond lengths. All Er–Sn bond lengths are 3.39 Å. Y is bonded in a body-centered cubic geometry to eight Pd and six equivalent Sn atoms. There are two shorter (2.94 Å) and six longer (2.95 Å) Y–Pd bond lengths. All Y–Sn bond lengths are 3.39 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.94 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to three equivalent Er, one Y, and four equivalent Sn atoms. All Pd–Er bond lengths are 2.94 Å. The Pd–Y bond length is 2.94 Å. There are one shorter (2.92 Å) and three longer (2.95 Å) Pd–Sn bond lengths. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to one Er, three equivalent Y, and four equivalent Sn atoms. The Pd–Er bond length is 2.92 Å. All Pd–Y bond lengths are 2.95 Å. All Pd–Sn bond lengths are 2.94 Å. Sn is bonded in a distorted body-centered cubic geometry to three equivalent Er, three equivalent Y, and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ga9Cu2 by Materials Project

Y3Cu2Ga9 crystallizes in the orthorhombic Immm 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 two equivalent Cu and ten Ga atoms. Both Y–Cu bond lengths are 3.08 Å. There are two shorter (3.07 Å) and eight longer (3.12 Å) Y–Ga bond lengths. In the second Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Cu4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.22 Å) Y–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.50–2.99 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four Y, one Cu, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.71 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to three Y, two equivalent Cu, and four Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded to four equivalent Y, four equivalent Cu, and four equivalent Ga atoms to form GaY4Ga4Cu4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMnSn2 by Materials Project

YMnSn2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.10–3.35 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.05–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.89 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (2.82 Å) and two longer (2.87 Å) Mn–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Y and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Y, two equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Y and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Y, three Mn, and one Sn atom. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(MgZn)3 by Materials Project

Mg3Zn3Y2 crystallizes in the trigonal R3m 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 three equivalent Mg and five Zn atoms. All Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Zn bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Zn atoms. The Mg–Mg bond length is 3.11 Å. There are a spread of Mg–Zn bond distances ranging from 3.00–3.08 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to four Mg and four Y atoms. There are three shorter (3.08 Å) and one longer (3.11 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to three equivalent Mg and five Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.89–3.05 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to one Mg and seven Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.96–3.11 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the second Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to four Mg and four Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg5 by Materials Project

Mg5Y is Magnesium-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent YY2Mg10 cuboctahedra, edges with ten MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and ten longer (3.27 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Y atoms to form MgY4Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.31 Å. All Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.29 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgY4Mg8 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are two shorter (3.23 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.33 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with three equivalent YY2Mg10 cuboctahedra, edges with fifteen MgMg12 cuboctahedra, faces with two equivalent YY2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Y bond lengths are 3.29 Å. Y is bonded to ten Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve MgY2Mg10 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Y–Y bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg5Al12(Fe2Si3)2 by Materials Project

Mg5Y5Al12(Fe2Si3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Fe, six Al, and four equivalent Si atoms. Both Mg–Fe bond lengths are 2.71 Å. There are two shorter (2.96 Å) and four longer (3.05 Å) Mg–Al bond lengths. All Mg–Si bond lengths are 3.13 Å. In the second Mg site, Mg is bonded in a square co-planar geometry to four equivalent Al atoms. All Mg–Al bond lengths are 2.84 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are four shorter (2.99 Å) and four longer (3.01 Å) Y–Al bond lengths. The Y–Si bond length is 3.00 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. All Y–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to two equivalent Mg, four equivalent Al, and three Si atoms. All Fe–Al bond lengths are 2.53 Å. There are one shorter (2.31 Å) and two longer (2.44 Å) Fe–Si bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Y, two equivalent Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.66–3.03 Å. There are one shorter (2.56 Å) and two longer (2.84 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to three Mg, four equivalent Y, and two equivalent Al atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to four equivalent Mg, two equivalent Y, two equivalent Fe, and two equivalent Al atoms. In the second Si site, Si is bonded to two equivalent Y, two equivalent Fe, and eight equivalent Al atoms to form face-sharing SiY2Al8Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al3Co14 by Materials Project

Y2Co14Al3 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 in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.93–3.19 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to fourteen Co and six equivalent Al atoms. There are a spread of Y–Co bond distances ranging from 2.95–3.14 Å. All Y–Al bond lengths are 3.16 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to one Y, ten Co, and three equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.28–2.71 Å. All Co–Al bond lengths are 2.58 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Y, eight Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.60 Å. Both Co–Al bond lengths are 2.42 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Y, seven Co, and two equivalent Al atoms. Both Co–Co bond lengths are 2.36 Å. Both Co–Al bond lengths are 2.45 Å. Al is bonded in a 12-coordinate geometry to two equivalent Y and ten Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Sn by Materials Project

Y3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Sn atoms to form distorted YY8Sn4 cuboctahedra that share corners with twelve equivalent YY8Sn4 cuboctahedra, edges with eight equivalent YY8Sn4 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with ten equivalent YY8Sn4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.52 Å) Y–Y bond lengths. All Y–Sn bond lengths are 3.52 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Sn atoms. All Y–Sn bond lengths are 3.31 Å. Sn is bonded to twelve Y atoms to form SnY12 cuboctahedra that share corners with four equivalent SnY12 cuboctahedra, edges with eight equivalent SnY12 cuboctahedra, edges with sixteen equivalent YY8Sn4 cuboctahedra, faces with four equivalent SnY12 cuboctahedra, and faces with eight equivalent YY8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗