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DOE OSTI2020

Materials Data on Ce3(Ge3Pd10)2 by Materials Project

Ce3Pd20Ge6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve equivalent Pd atoms to form distorted CePd12 cuboctahedra that share edges with twenty-four PdCeGe3Pd6 tetrahedra and faces with eight CePd16 tetrahedra. All Ce–Pd bond lengths are 3.09 Å. In the second Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.87 Å) and twelve longer (3.41 Å) Ce–Pd bond lengths. In the third Ce site, Ce is bonded to sixteen Pd atoms to form distorted CePd16 tetrahedra that share edges with six equivalent CePd16 tetrahedra, edges with twelve equivalent PdCeGe3Pd6 tetrahedra, faces with four equivalent CePd12 cuboctahedra, and faces with four equivalent PdCeGe3Pd6 tetrahedra. There are four shorter (2.88 Å) and twelve longer (3.42 Å) Ce–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Pd bond lengths are 3.08 Å. All Pd–Ge bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to three Ce, nine Pd, and two equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.10 Å. Both Pd–Ge bond lengths are 2.49 Å. In the third Pd site, Pd is bonded to one Ce, six equivalent Pd, and three equivalent Ge atoms to form PdCeGe3Pd6 tetrahedra that share corners with three equivalent PdCeGe3Pd6 tetrahedra, edges with three equivalent CePd12 cuboctahedra, edges with three equivalent CePd16 tetrahedra, edges with three equivalent PdCeGe3Pd6 tetrahedra, a faceface with one CePd16 tetrahedra, and faces with six PdCeGe3Pd6 tetrahedra. All Pd–Ge bond lengths are 2.53 Å. Ge is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na(Ce2Se3)4 by Materials Project

Na(Ce2Se3)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Na is bonded to eight Se atoms to form distorted NaSe8 hexagonal bipyramids that share corners with eight equivalent CeSe8 hexagonal bipyramids, edges with four equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are four shorter (3.03 Å) and four longer (3.27 Å) Na–Se bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with two equivalent NaSe8 hexagonal bipyramids, corners with six CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, a faceface with one NaSe8 hexagonal bipyramid, and faces with seven CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.22 Å. In the second Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with two equivalent NaSe8 hexagonal bipyramids, edges with two equivalent CeSe8 hexagonal bipyramids, and faces with eight CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 2.98–3.17 Å. In the third Ce site, Ce is bonded to eight Se atoms to form distorted CeSe8 hexagonal bipyramids that share corners with eight CeSe8 hexagonal bipyramids, edges with four CeSe8 hexagonal bipyramids, faces with two equivalent NaSe8 hexagonal bipyramids, and faces with six CeSe8 hexagonal bipyramids. There are a spread of Ce–Se bond distances ranging from 3.01–3.20 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to six Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeCe6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. In the second Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the third Se site, Se is bonded to one Na and five Ce atoms to form a mixture of distorted face, edge, and corner-sharing SeNaCe5 octahedra. The corner-sharing octahedra tilt angles range from 15–51°.

36 MATERIALS SCIENCE↗
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Materials Data on Ce5Ir4 by Materials Project

Ce5Ir4 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 7-coordinate geometry to seven Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.89–3.33 Å. In the second Ce site, Ce is bonded to six Ir atoms to form distorted corner-sharing CeIr6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ce–Ir bond distances ranging from 2.74–3.21 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Ce–Ir bond distances ranging from 2.81–3.02 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom. The Ir–Ir bond length is 2.80 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to eight Ce and one Ir atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Mg17 by Materials Project

Ce2Mg17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with fourteen MgCe2Mg10 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with two equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.99–3.16 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with fifteen MgCe2Mg10 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with ten MgCe2Mg10 cuboctahedra, and faces with three equivalent CeMg20 hexagonal bipyramids. There are a spread of Mg–Mg bond distances ranging from 2.95–3.20 Å. There are a spread of Mg–Ce bond distances ranging from 3.88–3.92 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two Ce atoms. There are one shorter (3.39 Å) and one longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to seven Mg and one Ce atom. The Mg–Mg bond length is 2.94 Å. The Mg–Ce bond length is 3.61 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Mg atoms. In the second Ce site, Ce is bonded to twenty Mg atoms to form distorted CeMg20 hexagonal bipyramids that share corners with six equivalent CeMg20 hexagonal bipyramids and faces with twenty-four MgCe2Mg10 cuboctahedra.

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Materials Data on Ce5Rh4 by Materials Project

Ce5Rh4 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 7-coordinate geometry to seven Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.84–3.37 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ce–Rh bond distances ranging from 2.80–3.04 Å. In the third Ce site, Ce is bonded to six Rh atoms to form distorted corner-sharing CeRh6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ce–Rh bond distances ranging from 2.67–3.23 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom. The Rh–Rh bond length is 2.85 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Rh site, Rh is bonded in a 9-coordinate geometry to eight Ce and one Rh atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4MgRu by Materials Project

Ce4RuMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form a mixture of face and corner-sharing MgCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are three shorter (3.34 Å) and six longer (3.55 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Ce–Ru bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Ru atoms. Both Ce–Ru bond lengths are 3.50 Å. In the third Ce site, Ce is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Ce–Ru bond lengths are 2.76 Å. Ru is bonded in a 6-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LiCeSn by Materials Project

LiCeSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to five Ce and four Sn atoms. There are a spread of Li–Ce bond distances ranging from 3.18–3.46 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.33 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ce and four Sn atoms. There are three shorter (3.23 Å) and three longer (3.55 Å) Li–Ce bond lengths. There are three shorter (2.80 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Li and six equivalent Sn atoms. There are three shorter (3.26 Å) and three longer (3.42 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.30–3.40 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ce atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4Si3Rh4 by Materials Project

Ce4Rh4Si3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to seven Rh and four Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.97–3.36 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.28 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five Rh and five Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.87–3.07 Å. There are a spread of Ce–Si bond distances ranging from 3.00–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.49 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Rh–Si bond distances ranging from 2.56–2.61 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to five Ce and four Rh atoms. In the second Si site, Si is bonded in a 12-coordinate geometry to eight Ce and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4MgRh by Materials Project

MgCe4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form a mixture of face and corner-sharing MgCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.15 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.53 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Ce–Rh bond lengths are 2.87 Å. In the second Ce site, Ce is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Ce–Rh bond lengths are 2.85 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Ce–Rh bond lengths are 3.53 Å. Rh is bonded in a 6-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Zn5Sn by Materials Project

Ce2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.08–3.26 Å. Both Ce–Sn bond lengths are 3.33 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.20–3.59 Å. All Ce–Sn bond lengths are 3.28 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.89 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, four Zn, and one Sn atom. The Zn–Zn bond length is 2.53 Å. The Zn–Sn bond length is 2.66 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, six Zn, and one Sn atom. The Zn–Sn bond length is 2.66 Å. Sn is bonded in a 9-coordinate geometry to six Ce and three Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Ga3Cu by Materials Project

Ce2CuGa3 crystallizes in the trigonal P3m1 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 Cu and nine Ga atoms. All Ce–Cu bond lengths are 2.98 Å. There are a spread of Ce–Ga bond distances ranging from 3.07–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ce–Cu bond lengths are 3.24 Å. There are a spread of Ce–Ga bond distances ranging from 3.06–3.39 Å. Cu is bonded in a 10-coordinate geometry to six Ce and four Ga atoms. There are three shorter (2.59 Å) and one longer (3.19 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.63 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ce, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Ce atoms to form MgCe8Mg4 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eighteen CeCe6Mg6 cuboctahedra, faces with ten equivalent MgCe8Mg4 cuboctahedra, and faces with ten CeCe6Mg6 cuboctahedra. There are two shorter (3.02 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are two shorter (3.41 Å) and six longer (3.47 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six Ce atoms to form distorted CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven equivalent MgCe8Mg4 cuboctahedra, edges with eleven CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe8Mg4 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.99–3.53 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with seven CeCe6Mg6 cuboctahedra, edges with eleven equivalent MgCe8Mg4 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with sixteen CeCe6Mg6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.53 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.55 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six Ce atoms to form distorted CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven equivalent MgCe10Mg2 cuboctahedra, edges with eleven equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.22–3.66 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with eight equivalent MgCe10Mg2 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.40 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3(GeRh)4 by Materials Project

Ce3Rh4Ge4 crystallizes in the orthorhombic Immm 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 eight Rh and six Ge atoms. There are a spread of Ce–Rh bond distances ranging from 3.17–3.44 Å. There are two shorter (3.15 Å) and four longer (3.20 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight equivalent Ge atoms to form a mixture of face and edge-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.18 Å. All Ce–Ge bond lengths are 3.19 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Rh–Ge bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ge atoms. There are two shorter (2.45 Å) and two longer (2.52 Å) Rh–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Rh atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.48 Å.

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Materials Data on CeB5BrO11 by Materials Project

CeB5O11Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nine O and one Br atom. There are a spread of Ce–O bond distances ranging from 2.16–2.71 Å. The Ce–Br bond length is 3.12 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one B atom. In the fourth O site, O is bonded in a single-bond geometry to one Ce atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ce and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a single-bond geometry to one Ce atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and two B atoms. Br is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2NiSn4 by Materials Project

Ce2NiSn4 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 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.25–3.42 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.35–3.69 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Fe by Materials Project

Mg14CeFe crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.31 Å. Both Mg–Fe bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.38 Å. Both Mg–Ce bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.29 Å. Both Mg–Fe bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.35 Å. Both Mg–Ce bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Fe atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent FeMg12 cuboctahedra, edges with eight MgMg10Fe2 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.27 Å) Mg–Mg bond lengths. Both Mg–Fe bond lengths are 3.23 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent FeMg12 cuboctahedra, corners with fourteen MgMg10Fe2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.35 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.23 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.11–3.32 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.97 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.33 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Fe atom. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.32 Å. The Mg–Fe bond length is 2.96 Å. In the tenth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Fe2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent FeMg12 cuboctahedra, and faces with eight MgMg10Fe2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgMg10Fe2 cuboctahedra, edges with six MgCe2Mg10 cuboctahedra, faces with two equivalent FeMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Fe is bonded to twelve Mg atoms to form FeMg12 cuboctahedra that share corners with six equivalent FeMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with six MgMg10Fe2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Y by Materials Project

Ce3Y is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to nine Ce and three equivalent Y atoms to form CeCe9Y3 cuboctahedra that share corners with eighteen equivalent CeCe9Y3 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. All Ce–Y bond lengths are 3.49 Å. Y is bonded to six equivalent Ce and six equivalent Y atoms to form YCe6Y6 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with six equivalent YCe6Y6 cuboctahedra, edges with six equivalent YCe6Y6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent YCe6Y6 cuboctahedra, and faces with twelve equivalent CeCe9Y3 cuboctahedra. All Y–Y bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗