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DOE OSTI2020

Materials Data on Ce3Ni2Ge7 by Materials Project

Ce3Ni2Ge7 crystallizes in the orthorhombic Cmmm 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 four equivalent Ni and ten Ge atoms. All Ce–Ni bond lengths are 3.34 Å. There are a spread of Ce–Ge bond distances ranging from 3.16–3.25 Å. In the second Ce site, Ce is bonded to twelve Ge atoms to form a mixture of distorted corner and face-sharing CeGe12 cuboctahedra. There are a spread of Ce–Ge bond distances ranging from 3.02–3.09 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are one shorter (2.36 Å) and four longer (2.37 Å) Ni–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four Ce and two equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a square co-planar geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ge3Rh by Materials Project

Ce2RhGe3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Rh and ten Ge atoms to form a mixture of edge and face-sharing CeGe10Rh2 cuboctahedra. Both Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.19–3.36 Å. In the second Ce site, Ce is bonded to four equivalent Rh and eight Ge atoms to form a mixture of edge and face-sharing CeGe8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.19 Å. There are a spread of Ce–Ge bond distances ranging from 3.15–3.38 Å. Rh is bonded in a 3-coordinate geometry to six Ce and three Ge atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Rh–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ce and three Ge atoms. All Ge–Ge bond lengths are 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Ce, two equivalent Rh, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Ce, one Rh, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17 by Materials Project

Ce2Fe17 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 8-coordinate geometry to eight Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.78–3.08 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.81–3.10 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Ce and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.18–2.77 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to two Ce and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–3.10 Å. In the fourth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to three Ce and three Fe atoms. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Ce and five Fe atoms. Both Fe–Fe bond lengths are 2.56 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Fe atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–Fe bond length. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and six Fe atoms. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ce atoms to form MgCe9Mg3 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe9Mg3 cuboctahedra, edges with fourteen CeCe7Mg5 cuboctahedra, faces with six equivalent MgCe9Mg3 cuboctahedra, and faces with fourteen CeCe7Mg5 cuboctahedra. There are one shorter (3.12 Å) and two longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.29–3.47 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to five equivalent Mg and seven Ce atoms to form CeCe7Mg5 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with five equivalent MgCe9Mg3 cuboctahedra, edges with thirteen CeCe7Mg5 cuboctahedra, faces with eight equivalent MgCe9Mg3 cuboctahedra, and faces with twelve CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.21–3.31 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe9Mg3 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with nine equivalent MgCe9Mg3 cuboctahedra, edges with nine CeCe7Mg5 cuboctahedra, faces with six equivalent MgCe9Mg3 cuboctahedra, and faces with fourteen CeCe7Mg5 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.23–3.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Ge4 by Materials Project

Ce5Ge4 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 6-coordinate geometry to six Ge atoms. There are a spread of Ce–Ge bond distances ranging from 2.96–3.12 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ce–Ge bond distances ranging from 3.05–3.66 Å. In the third Ce site, Ce is bonded to six Ge atoms to form corner-sharing CeGe6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Ce–Ge bond distances ranging from 3.07–3.20 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom. The Ge–Ge bond length is 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Ce atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Ce and one Ge atom.

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

Ce3Pd4Si4 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 to four equivalent Pd and eight equivalent Si atoms to form a mixture of face and edge-sharing CeSi8Pd4 cuboctahedra. All Ce–Pd bond lengths are 3.16 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Pd and six Si atoms. There are a spread of Ce–Pd bond distances ranging from 3.18–3.31 Å. There are two shorter (3.17 Å) and four longer (3.19 Å) Ce–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to six Ce and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Si atoms to form a mixture of distorted face and edge-sharing PdCe4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.50 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Pd atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with four equivalent MgCe12 cuboctahedra, corners with eight equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.40 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with eight equivalent MgCe12 cuboctahedra, edges with twenty-four CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 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 twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe20Si2C by Materials Project

Ce2Fe20Si2C crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ce is bonded in a distorted single-bond geometry to sixteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.07–3.48 Å. The Ce–C bond length is 2.63 Å. There are eleven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to two equivalent Ce, ten Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.73 Å. There are one shorter (2.58 Å) and one longer (2.65 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.65 Å. The Fe–Si bond length is 2.41 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, eight Fe, and two Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, nine Fe, and one Si atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.69 Å. The Fe–Si bond length is 2.40 Å. In the fifth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with three FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, an edgeedge with one CCe2Fe4 octahedra, and faces with two FeCe2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 28–71°. There are a spread of Fe–Fe bond distances ranging from 2.40–2.65 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.39–2.56 Å. The Fe–C bond length is 1.86 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to seven Fe, one Si, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.38–2.59 Å. The Fe–Si bond length is 2.38 Å. The Fe–C bond length is 1.87 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, eight Fe, and two Si atoms. The Fe–Fe bond length is 2.57 Å. There are one shorter (2.39 Å) and one longer (2.41 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, nine Fe, and one Si atom. The Fe–Fe bond length is 2.39 Å. The Fe–Si bond length is 2.39 Å. In the tenth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, faces with two equivalent FeCe2Fe10 cuboctahedra, and faces with two equivalent CCe2Fe4 octahedra. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, edges with two equivalent FeCe2Fe10 cuboctahedra, and faces with two equivalent FeCe2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeHgPd by Materials Project

CePdHg 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 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Pd and six Hg atoms. There are four shorter (3.09 Å) and one longer (3.13 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.38 Å) Ce–Hg bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Hg atoms. All Pd–Hg bond lengths are 2.92 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Hg atoms. All Pd–Hg bond lengths are 2.85 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 10-coordinate geometry to six Ce and four Pd atoms. In the second Hg site, Hg is bonded in a distorted q6 geometry to six Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Ce atoms to form CaCe2Mg10 cuboctahedra that share corners with six equivalent CaCe2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.20–3.40 Å. Both Ca–Ce bond lengths are 3.41 Å. There are six inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.41 Å. Both Mg–Ce bond lengths are 3.26 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with four equivalent CeCa2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.30 Å. Both Mg–Ce bond lengths are 3.26 Å. In the third Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form MgCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with six equivalent CeCa2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. There are four shorter (3.29 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.40 Å. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Ce atoms to form distorted MgCa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with twelve MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–Mg bond lengths. There are one shorter (3.17 Å) and one longer (3.41 Å) Mg–Ce bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with fourteen MgCa2Ce2Mg8 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, edges with sixteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, faces with six equivalent CaCe2Mg10 cuboctahedra, and faces with twelve MgCa2Ce2Mg8 cuboctahedra. Both Mg–Ce bond lengths are 3.40 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form CeCa2Mg10 cuboctahedra that share corners with six equivalent CeCa2Mg10 cuboctahedra, corners with twelve MgCa2Ce2Mg8 cuboctahedra, edges with four equivalent CaCe2Mg10 cuboctahedra, edges with fourteen MgCa2Ce2Mg8 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CeCa2Mg10 cuboctahedra, and faces with sixteen MgCa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4SiI5 by Materials Project

Ce4SiI5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to one Si and five I atoms to form a mixture of distorted edge and corner-sharing CeSiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Ce–Si bond length is 2.84 Å. There are a spread of Ce–I bond distances ranging from 3.19–3.68 Å. In the second Ce site, Ce is bonded to two equivalent Si and four I atoms to form a mixture of edge and corner-sharing CeSi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. Both Ce–Si bond lengths are 2.92 Å. There are a spread of Ce–I bond distances ranging from 3.24–3.40 Å. Si is bonded to six Ce atoms to form edge-sharing SiCe6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Ce atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Ce atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeGa2Ni3 by Materials Project

CeNi3Ga2 crystallizes in the hexagonal P-62m 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 nine Ni and nine Ga atoms. There are six shorter (3.10 Å) and three longer (3.14 Å) Ce–Ni bond lengths. There are three shorter (3.21 Å) and six longer (3.28 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to twelve Ni and six equivalent Ga atoms. There are six shorter (2.79 Å) and six longer (3.30 Å) Ce–Ni bond lengths. All Ce–Ga bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to three Ce, four Ni, and four Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.87 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.48 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to four Ce, four equivalent Ni, and four Ga atoms. There are two shorter (2.51 Å) and two longer (2.72 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four Ce, six Ni, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbCe3 by Materials Project

YbCe3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Yb is bonded to twelve Ce atoms to form YbCe12 cuboctahedra that share corners with six equivalent YbCe12 cuboctahedra, corners with twelve CeYb4Ce8 cuboctahedra, edges with eighteen CeYb4Ce8 cuboctahedra, faces with eight equivalent YbCe12 cuboctahedra, and faces with twelve CeYb4Ce8 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.57 Å) Yb–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen equivalent CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.41–3.71 Å. In the second Ce site, Ce is bonded to four equivalent Yb and eight Ce atoms to form CeYb4Ce8 cuboctahedra that share corners with four equivalent YbCe12 cuboctahedra, corners with fourteen CeYb4Ce8 cuboctahedra, edges with six equivalent YbCe12 cuboctahedra, edges with twelve CeYb4Ce8 cuboctahedra, faces with four equivalent YbCe12 cuboctahedra, and faces with sixteen CeYb4Ce8 cuboctahedra. There are one shorter (3.41 Å) and one longer (3.71 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3Mg by Materials Project

MgCe3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Ce bond lengths are 3.46 Å. 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 twelve equivalent MgCe6Mg6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe6Mg6 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.48 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to five equivalent Mg and seven Ce atoms to form MgCe7Mg5 cuboctahedra that share corners with two equivalent MgCe7Mg5 cuboctahedra, corners with five equivalent CeCe7Mg5 cuboctahedra, edges with six equivalent MgCe7Mg5 cuboctahedra, edges with six equivalent CeCe7Mg5 cuboctahedra, faces with seven equivalent MgCe7Mg5 cuboctahedra, and faces with seven equivalent CeCe7Mg5 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.25 Å. There are a spread of Mg–Ce bond distances ranging from 3.40–3.63 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Mg and ten Ce atoms. There are a spread of Ce–Ce bond distances ranging from 2.91–3.74 Å. In the second Ce site, Ce is bonded to five equivalent Mg and seven Ce atoms to form distorted CeCe7Mg5 cuboctahedra that share corners with two equivalent CeCe7Mg5 cuboctahedra, corners with five equivalent MgCe7Mg5 cuboctahedra, edges with six equivalent MgCe7Mg5 cuboctahedra, edges with twelve equivalent CeCe7Mg5 cuboctahedra, faces with four equivalent CeCe7Mg5 cuboctahedra, and faces with seven equivalent MgCe7Mg5 cuboctahedra. Both Ce–Ce bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe3Mg9 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with seven CeCe12 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are six shorter (3.16 Å) and three longer (3.22 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.44 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with eighteen MgCe3Mg9 cuboctahedra, faces with two equivalent CeCe9Mg3 cuboctahedra, and faces with eighteen MgCe3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. 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 twelve equivalent MgCe3Mg9 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe3Mg9 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with seven MgCe3Mg9 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePr3Fe34 by Materials Project

Pr3CeFe34 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.32 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.07–3.31 Å. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.05–3.32 Å. There are twenty-two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.77 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.76 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Pr and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.76 Å. In the fifth Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeCePrFe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to one Pr, one Ce, and ten Fe atoms to form FeCePrFe10 cuboctahedra that share corners with seventeen FeCePr2Fe9 cuboctahedra, edges with seven FeCePr2Fe9 cuboctahedra, and faces with thirteen FePr3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.47 Å. In the eighth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the tenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the eleventh Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the twelfth Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.68 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Pr, one Ce, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.67 Å. In the fourteenth Fe site, Fe is bonded to two Pr and ten Fe atoms to form distorted FePr2Fe10 cuboctahedra that share corners with twenty FeCePr2Fe9 cuboctahedra, edges with four FePr3Fe9 cuboctahedra, and faces with twenty FeCePr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.68 Å. In the fifteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with twenty-one FeCePr2Fe9 cuboctahedra, edges with eight FeCePr2Fe9 cuboctahedra, and faces with twelve FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. In the sixteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the seventeenth Fe site, Fe is bonded to two equivalent Pr, one Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCePr2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. In the eighteenth Fe site, Fe is bonded to three Pr and nine Fe atoms to form a mixture of corner, edge, and face-sharing FePr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. In the nineteenth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with eight FeCe2PrFe9 cuboctahedra, and faces with sixteen FeCePr2Fe9 cuboctahedra. In the twentieth Fe site, Fe is bonded to two Pr, one Ce, and nine Fe atoms to form FeCePr2Fe9 cuboctahedra that share corners with nineteen FeCePr2Fe9 cuboctahedra, edges with ten FeCe2PrFe9 cuboctahedra, and faces with fourteen FePr3Fe9 cuboctahedra. In the twenty-first Fe site, Fe is bonded to one Pr, two equivalent Ce, and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe2PrFe9 cuboctahedra. In the twenty-second Fe site, Fe is bonded to three Pr and nine Fe atoms to form FePr3Fe9 cuboctahedra that share corners with twenty-one FeCePr2Fe9 cuboctahedra, edges with ten FePr3Fe9 cuboctahedra, and faces with eighteen FePr3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe6Mg6 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe10Mg2 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with three equivalent MgCe6Mg6 cuboctahedra, edges with fifteen CeCe8Mg4 cuboctahedra, faces with eight equivalent MgCe6Mg6 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.08–3.64 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 MgCe6Mg6 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with seven equivalent CeCe8Mg4 cuboctahedra, edges with eleven equivalent MgCe6Mg6 cuboctahedra, faces with four equivalent MgCe6Mg6 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.72 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗