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DOE OSTI2020

Materials Data on CeAlCo by Materials Project

CeCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Ce, five Co, and seven Al atoms. There are two shorter (3.24 Å) and one longer (3.27 Å) Ce–Ce bond lengths. There are a spread of Ce–Co bond distances ranging from 2.81–3.24 Å. There are a spread of Ce–Al bond distances ranging from 3.11–3.23 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to four Ce, seven Co, and five Al atoms. The Ce–Ce bond length is 2.78 Å. There are a spread of Ce–Co bond distances ranging from 2.98–3.14 Å. There are a spread of Ce–Al bond distances ranging from 3.07–3.20 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Ce and six Al atoms to form CoCe6Al6 cuboctahedra that share corners with four equivalent AlCe6Al2Co4 cuboctahedra, corners with fourteen CoCe6Al6 cuboctahedra, edges with six CoCe6Al6 cuboctahedra, faces with four equivalent CoCe6Al2Co4 cuboctahedra, and faces with fourteen AlCe6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.65–2.71 Å. In the second Co site, Co is bonded to six Ce, four Co, and two equivalent Al atoms to form distorted CoCe6Al2Co4 cuboctahedra that share corners with eight CoCe6Al6 cuboctahedra, corners with ten AlCe6Al2Co4 cuboctahedra, edges with two equivalent CoCe6Al2Co4 cuboctahedra, edges with four equivalent AlCe6Al4Co2 cuboctahedra, faces with eight AlCe6Al2Co4 cuboctahedra, and faces with ten CoCe6Al6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.68–2.72 Å. Both Co–Al bond lengths are 2.51 Å. In the third Co site, Co is bonded to six Ce, four equivalent Co, and two equivalent Al atoms to form distorted CoCe6Al2Co4 cuboctahedra that share corners with six CoCe6Al6 cuboctahedra, corners with twelve AlCe6Al2Co4 cuboctahedra, edges with six CoCe6Al6 cuboctahedra, faces with eight equivalent CoCe6Al2Co4 cuboctahedra, and faces with ten AlCe6Al2Co4 cuboctahedra. Both Co–Al bond lengths are 2.50 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ce, four Co, and two equivalent Al atoms to form distorted AlCe6Al2Co4 cuboctahedra that share corners with four equivalent AlCe6Al4Co2 cuboctahedra, corners with eight CoCe6Al6 cuboctahedra, edges with six equivalent AlCe6Al2Co4 cuboctahedra, faces with eight AlCe6Al2Co4 cuboctahedra, and faces with twelve CoCe6Al6 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six Ce, two equivalent Co, and four Al atoms to form distorted AlCe6Al4Co2 cuboctahedra that share corners with eight AlCe6Al2Co4 cuboctahedra, corners with ten CoCe6Al2Co4 cuboctahedra, edges with two equivalent AlCe6Al4Co2 cuboctahedra, edges with four equivalent CoCe6Al2Co4 cuboctahedra, faces with eight CoCe6Al6 cuboctahedra, and faces with ten AlCe6Al2Co4 cuboctahedra. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Si5Ni by Materials Project

Ce10NiSi5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Ni and five Si atoms to form corner-sharing CeSi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–58°. The Ce–Ni bond length is 3.10 Å. There are a spread of Ce–Si bond distances ranging from 3.08–3.21 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to one Ni and four Si atoms. The Ce–Ni bond length is 3.03 Å. There are two shorter (3.06 Å) and two longer (3.07 Å) Ce–Si bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.07 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ni and four Si atoms. The Ce–Ni bond length is 3.02 Å. There are a spread of Ce–Si bond distances ranging from 3.00–3.09 Å. Ni is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Ni–Si bond length is 2.47 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to ten Ce atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGePd by Materials Project

CePdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.18–3.26 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.20–3.26 Å. There are a spread of Ce–Ge bond distances ranging from 3.07–3.17 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Ce–Pd bond distances ranging from 3.03–3.23 Å. There are a spread of Ce–Ge bond distances ranging from 3.13–3.28 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Ce and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.62–3.03 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Ce, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.17 Å. All Pd–Ge bond lengths are 2.59 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Ce, one Pd, and three equivalent Ge atoms. There are two shorter (2.60 Å) and one longer (2.62 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three Pd, and one Ge atom. The Ge–Ge bond length is 2.85 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three equivalent Pd, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Ru by Materials Project

Ce5RuGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ru and three equivalent Ge atoms. There are one shorter (2.74 Å) and one longer (3.07 Å) Ce–Ru bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.21–3.33 Å. In the second Ce site, Ce is bonded to one Ru and four equivalent Ge atoms to form distorted edge-sharing CeGe4Ru square pyramids. The Ce–Ru bond length is 3.11 Å. There are two shorter (3.05 Å) and two longer (3.07 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.70 Å. There are two shorter (3.12 Å) and two longer (3.16 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ru and four equivalent Ge atoms. The Ce–Ru bond length is 2.82 Å. There are two shorter (3.10 Å) and two longer (3.13 Å) Ce–Ge bond lengths. Ru is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2B2Ir5 by Materials Project

Ce2Ir5B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce and twelve Ir atoms. The Ce–Ce bond length is 3.20 Å. There are a spread of Ce–Ir bond distances ranging from 3.15–3.28 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Ir, and six B atoms. The Ce–Ce bond length is 3.26 Å. There are six shorter (3.10 Å) and six longer (3.20 Å) Ce–Ir bond lengths. All Ce–B bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 2-coordinate geometry to five Ce, one Ir, and two B atoms. The Ir–Ir bond length is 2.74 Å. There are one shorter (2.16 Å) and one longer (2.18 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted square co-planar geometry to four equivalent Ce and four B atoms. There are two shorter (2.23 Å) and two longer (2.25 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded to six equivalent Ce and six equivalent Ir atoms to form edge-sharing IrCe6Ir6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Y26O51 by Materials Project

Ce6Y26O51 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with three YO6 octahedra, and edges with six YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ce–O bond distances ranging from 2.20–2.54 Å. In the second Ce site, Ce is bonded to seven O atoms to form distorted CeO7 pentagonal bipyramids that share corners with three YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with six YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ce–O bond distances ranging from 2.22–2.46 Å. In the third Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ce–O bond distances ranging from 2.19–2.32 Å. In the fourth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with four YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ce–O bond distances ranging from 2.19–2.35 Å. In the fifth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with three YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with four YO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ce–O bond distances ranging from 2.18–2.35 Å. In the sixth Ce site, Ce is bonded to six O atoms to form distorted CeO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ce–O bond distances ranging from 2.21–2.35 Å. There are twenty-six inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. In the second Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Y–O bond distances ranging from 2.21–2.45 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two CeO6 octahedra, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the fourth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with three YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. In the fifth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. In the sixth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the seventh Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. In the eighth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, edges with four YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Y–O bond distances ranging from 2.23–2.58 Å. In the ninth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with five YO6 octahedra, edges with three YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.37 Å. In the tenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with three YO6 octahedra, edges with two CeO6 octahedra, edges with three YO6 octahedra, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Y–O bond distances ranging from 2.24–2.50 Å. In the eleventh Y site, Y is bonded to six O atoms to form YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with four YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. In the twelfth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, a cornercorner with one YO7 pentagonal bipyramid, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. In the thirteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, a cornercorner with one CeO7 pentagonal bipyramid, corners with two YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Y–O bond distances ranging from 2.24–2.39 Å. In the fourteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one CeO6 octahedra, edges with four YO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the fifteenth Y site, Y is bonded to six O atoms to form distorted YO6 octahedra that share a cornercorner with one CeO6 octahedra, corners with three YO6 octahedra, corners with two YO7 pentagonal bipyramids, edges with three YO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.21–2.35 Å. In the sixteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one CeO6 octahedra, edges with three YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Y–O bond distances ranging from 2.24–2.50 Å. In the seventeenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, a cornercorner with one YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with six YO6 octahedra, an edgeedge with one CeO7 pentagonal bipyramid, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Y–O bond distances ranging from 2.29–2.49 Å. In the eighteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the nineteenth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one CeO6 octahedra, corners with two YO6 octahedra, an edgeedge with one CeO6 octahedra, edges with two YO6 octahedra, edges with two CeO7 pentagonal bipyramids, and edges with four YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Y–O bond distances ranging from 2.25–2.56 Å. In the twentieth Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two CeO6 octahedra, corners with three YO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with four YO6 octahedra, and edges with two YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the twenty-first Y si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge2Rh by Materials Project

Ce5RhGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Rh and three equivalent Ge atoms. There are one shorter (2.80 Å) and one longer (3.03 Å) Ce–Rh bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.19–3.37 Å. In the second Ce site, Ce is bonded to one Rh and four equivalent Ge atoms to form distorted edge-sharing CeGe4Rh square pyramids. The Ce–Rh bond length is 3.13 Å. All Ce–Ge bond lengths are 3.07 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.79 Å. There are two shorter (3.13 Å) and two longer (3.14 Å) Ce–Ge bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Rh and four equivalent Ge atoms. The Ce–Rh bond length is 2.85 Å. There are two shorter (3.11 Å) and two longer (3.12 Å) Ce–Ge bond lengths. Rh is bonded in a 7-coordinate geometry to seven Ce atoms. Ge is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co5B2 by Materials Project

Ce2Co5B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to two Ce, twelve Co, and six B atoms. There are one shorter (3.03 Å) and one longer (3.10 Å) Ce–Ce bond lengths. There are six shorter (2.87 Å) and six longer (2.98 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.94 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. All Ce–Ce bond lengths are 3.04 Å. There are a spread of Ce–Co bond distances ranging from 2.90–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to five Ce, one Co, and two B atoms. The Co–Co bond length is 2.54 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Co–B bond lengths. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce and four B atoms. There are two shorter (2.07 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form edge-sharing CoCe6Co6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ce and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg41 by Materials Project

Ce5Mg41 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face and corner-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.25 Å. Both Mg–Ce bond lengths are 3.72 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to twelve Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.54 Å. There are one shorter (3.51 Å) and one longer (3.75 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.48 Å. There are one shorter (3.68 Å) and one longer (3.71 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Mg–Mg bond lengths are 3.05 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.27 Å. There are a spread of Mg–Ce bond distances ranging from 3.51–3.98 Å. In the sixth Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.25 Å. There are one shorter (3.73 Å) and one longer (3.81 Å) Mg–Ce bond lengths. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted face and corner-sharing MgCe2Mg10 cuboctahedra. The Mg–Mg bond length is 3.21 Å. There are one shorter (3.43 Å) and one longer (3.50 Å) Mg–Ce bond lengths. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 2.88 Å. The Mg–Ce bond length is 3.68 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to sixteen Mg atoms. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twenty Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th2O9 by Materials Project

Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.53 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.55 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.51 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.37 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCe3Th tetrahedra. In the second O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the third O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the fourth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the fifth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the sixth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCeTh3 tetrahedra. In the eighth O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th2O9 by Materials Project

Th2Ce3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.38–2.57 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.54 Å. There are three inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.27–2.42 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.53 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded to seven O2- atoms to form distorted edge-sharing CeO7 hexagonal pyramids. There are a spread of Ce–O bond distances ranging from 2.34–2.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form distorted OCe3Th tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with four OCeTh3 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three Ce+3.33+ atoms to form OCe3Th tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with sixteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.33+ atoms to form OCe4 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with four OCe2Th2 tetrahedra. In the fifth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form a mixture of edge and corner-sharing OCeTh3 tetrahedra. In the seventh O2- site, O2- is bonded to three Th4+ and one Ce+3.33+ atom to form OCeTh3 tetrahedra that share corners with fifteen OCe3Th tetrahedra and edges with six OCe2Th2 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two Ce+3.33+ atoms to form OCe2Th2 tetrahedra that share corners with thirteen OCe3Th tetrahedra and edges with six OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to two Th4+ and two equivalent Ce+3.33+ atoms to form distorted OCe2Th2 tetrahedra that share corners with fourteen OCe3Th tetrahedra and edges with five OCe2Th2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaGe by Materials Project

CeGeGa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the second Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. Both Ga–Ce bond lengths are 3.24 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. All Ga–Ce bond lengths are 3.25 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six Ce and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4CI6N by Materials Project

Ce4CNI6 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent I1- atoms. Both Ce–N bond lengths are 2.31 Å. All Ce–I bond lengths are 3.49 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded in a distorted single-bond geometry to two equivalent C4-, one N3-, and four I1- atoms. Both Ce–C bond lengths are 2.62 Å. The Ce–N bond length is 2.30 Å. There are a spread of Ce–I bond distances ranging from 3.20–3.41 Å. In the third Ce+3.25+ site, Ce+3.25+ is bonded in a distorted octahedral geometry to one C4- and five I1- atoms. The Ce–C bond length is 2.32 Å. There are four shorter (3.21 Å) and one longer (3.52 Å) Ce–I bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.43 Å. N3- is bonded to four Ce+3.25+ atoms to form edge-sharing NCe4 tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ce+3.25+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to three Ce+3.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Cu11Au by Materials Project

Ce2AuCu11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Au and seventeen Cu atoms. There are one shorter (3.19 Å) and one longer (3.21 Å) Ce–Au bond lengths. There are a spread of Ce–Cu bond distances ranging from 2.90–3.36 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Au and seventeen Cu atoms. Both Ce–Au bond lengths are 3.39 Å. There are a spread of Ce–Cu bond distances ranging from 2.92–3.31 Å. Au is bonded in a 12-coordinate geometry to four Ce and ten Cu atoms. There are a spread of Au–Cu bond distances ranging from 2.61–3.03 Å. There are nine inequivalent Cu sites. In the first Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with ten CuCe3Cu7Au2 cuboctahedra, edges with four CuCe3Cu7Au2 cuboctahedra, and faces with ten CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.78 Å. In the second Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with ten CuCe3Cu9 cuboctahedra, edges with four CuCe3Cu9 cuboctahedra, and faces with ten CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.48–2.59 Å. In the third Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, one Au, and six Cu atoms. There are two shorter (2.47 Å) and two longer (3.02 Å) Cu–Cu bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, two equivalent Au, and six Cu atoms. There are three shorter (2.54 Å) and one longer (2.93 Å) Cu–Cu bond lengths. In the fifth Cu site, Cu is bonded to three Ce, two equivalent Au, and seven Cu atoms to form distorted CuCe3Cu7Au2 cuboctahedra that share corners with eleven CuCe3Cu9 cuboctahedra, edges with five CuCe3Cu9 cuboctahedra, and faces with nine CuCe3Cu7Au2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.46–2.54 Å. In the sixth Cu site, Cu is bonded to three Ce and nine Cu atoms to form CuCe3Cu9 cuboctahedra that share corners with eleven CuCe3Cu7Au2 cuboctahedra, edges with five CuCe3Cu7Au2 cuboctahedra, and faces with nine CuCe3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.44–2.74 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three Ce, one Au, and seven Cu atoms. Both Cu–Cu bond lengths are 2.96 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three Ce and nine Cu atoms. The Cu–Cu bond length is 2.64 Å. In the ninth Cu site, Cu is bonded in a 2-coordinate geometry to four Ce and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5GeSb2 by Materials Project

Ce5GeSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to two equivalent Ge and four equivalent Sb atoms. There are one shorter (3.05 Å) and one longer (3.62 Å) Ce–Ge bond lengths. There are two shorter (3.22 Å) and two longer (3.24 Å) Ce–Sb bond lengths. In the second Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 square pyramids. The Ce–Ge bond length is 3.16 Å. There are two shorter (3.25 Å) and two longer (3.26 Å) Ce–Sb bond lengths. In the third Ce site, Ce is bonded to one Ge and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing CeGeSb4 trigonal bipyramids. The Ce–Ge bond length is 2.98 Å. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Sb bond lengths. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to two equivalent Ge and three equivalent Sb atoms. There are one shorter (2.99 Å) and one longer (3.18 Å) Ce–Ge bond lengths. There are a spread of Ce–Sb bond distances ranging from 3.37–3.41 Å. Ge is bonded in a 7-coordinate geometry to eight Ce atoms. Sb is bonded in a 9-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Pt2 by Materials Project

Ce3Pt2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in an octahedral geometry to six Pt atoms. There are four shorter (3.03 Å) and two longer (3.04 Å) Ce–Pt bond lengths. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.96–3.15 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.39 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.38 Å. In the fifth Ce site, Ce is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.40 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Ce and one Pt atom. The Pt–Pt bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sn3 by Materials Project

Ce2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.74 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.77 Å. In the third Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.60 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.12–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Ce and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.28 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to six Ce and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Y(InAu2)4 by Materials Project

Ce3Y(Au2In)4 is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are a spread of Ce–Au bond distances ranging from 3.06–3.11 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.07 Å) and six longer (3.08 Å) Ce–Au bond lengths. Y is bonded in a body-centered cubic geometry to eight Au atoms. There are two shorter (3.03 Å) and six longer (3.06 Å) Y–Au bond lengths. There are eight inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the second Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. The Au–Ce bond length is 3.11 Å. All Au–Y bond lengths are 3.06 Å. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the third Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (3.06 Å) and three longer (3.08 Å) Au–Ce bond lengths. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fourth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four equivalent In atoms. There are one shorter (2.95 Å) and three longer (3.13 Å) Au–In bond lengths. In the fifth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. All Au–Ce bond lengths are 3.08 Å. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. In the sixth Au site, Au is bonded in a body-centered cubic geometry to one Ce, three equivalent Y, and four equivalent In atoms. There are one shorter (2.86 Å) and three longer (3.15 Å) Au–In bond lengths. In the seventh Au site, Au is bonded in a body-centered cubic geometry to three equivalent Ce, one Y, and four In atoms. There are one shorter (2.92 Å) and three longer (3.11 Å) Au–In bond lengths. In the eighth Au site, Au is bonded in a body-centered cubic geometry to four Ce and four In atoms. There are one shorter (2.90 Å) and three longer (3.12 Å) Au–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms. In the second In site, In is bonded in a distorted body-centered cubic geometry to eight Au atoms.

36 MATERIALS SCIENCE↗