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DOE OSTI2020

Materials Data on CeMg2 by Materials Project

CeMg2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three Ce atoms to form distorted MgCe3Mg9 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight MgCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with seven CeCe4Mg8 cuboctahedra, and faces with thirteen MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.50 Å. There are one shorter (3.45 Å) and two longer (3.48 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to seven Mg and five Ce atoms to form MgCe5Mg7 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with eight CeCe4Mg8 cuboctahedra, edges with ten MgCe3Mg9 cuboctahedra, faces with eight CeCe4Mg8 cuboctahedra, and faces with twelve MgCe3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. There are three shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the third Mg site, Mg is bonded to eight Mg and four Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with eighteen MgCe3Mg9 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with nine CeCe4Mg8 cuboctahedra, and faces with eleven MgCe3Mg9 cuboctahedra. There are two shorter (3.18 Å) and two longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Ce bond distances ranging from 3.37–3.48 Å. In the fourth Mg site, Mg is bonded to eight Mg and four Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with six CeCe4Mg8 cuboctahedra, edges with twelve MgCe3Mg9 cuboctahedra, faces with six CeCe4Mg8 cuboctahedra, and faces with fourteen MgCe3Mg9 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. There are two shorter (3.43 Å) and two longer (3.46 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. There are two shorter (2.82 Å) and two longer (3.18 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent MgCe4Mg8 cuboctahedra, corners with twelve CeCe4Mg8 cuboctahedra, edges with three equivalent CeCe4Mg8 cuboctahedra, edges with fifteen MgCe3Mg9 cuboctahedra, faces with five CeCe4Mg8 cuboctahedra, and faces with fifteen MgCe3Mg9 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Ti6Fe23 by Materials Project

Ce3Ti6Fe23 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 in a 1-coordinate geometry to one Ti and seventeen Fe atoms. The Ce–Ti bond length is 3.16 Å. There are a spread of Ce–Fe bond distances ranging from 2.96–3.38 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four Ti and sixteen Fe atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Ce–Ti bond lengths. There are a spread of Ce–Fe bond distances ranging from 3.03–3.33 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. The Ti–Ti bond length is 2.66 Å. There are a spread of Ti–Fe bond distances ranging from 2.61–2.84 Å. In the second Ti site, Ti is bonded in a 10-coordinate geometry to one Ce, one Ti, and eight Fe atoms. The Ti–Ti bond length is 2.67 Å. There are a spread of Ti–Fe bond distances ranging from 2.60–2.78 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to one Ce, one Ti, and ten Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.56–2.86 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, two Ti, and eight Fe atoms to form distorted FeCe2Ti2Fe8 cuboctahedra that share corners with fifteen FeCe2Ti2Fe8 cuboctahedra, edges with two FeCe3TiFe8 cuboctahedra, and faces with thirteen FeCe2Ti2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.67 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.49 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.49 Å. In the fourth Fe site, Fe is bonded to two Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with eighteen FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with seven FeCe2Ti2Fe8 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Ce, three Ti, and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.53–2.73 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to three Ce, one Ti, and eight Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeCe3TiFe8 cuboctahedra. In the eighth Fe site, Fe is bonded to two equivalent Ce, four Ti, and six Fe atoms to form distorted FeCe2Ti4Fe6 cuboctahedra that share corners with twelve FeCe2Ti2Fe8 cuboctahedra, edges with four FeCe3TiFe8 cuboctahedra, and faces with eight FeCe2Ti2Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Ga5Br2 by Materials Project

Ce4Ga5Br2 crystallizes in the orthorhombic Cmmm 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 Ga and three Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.40 Å. There are two shorter (3.07 Å) and one longer (3.08 Å) Ce–Br bond lengths. In the second Ce site, Ce is bonded in a 2-coordinate geometry to eight Ga and two equivalent Br atoms. There are a spread of Ce–Ga bond distances ranging from 3.05–3.35 Å. Both Ce–Br bond lengths are 3.11 Å. In the third Ce site, Ce is bonded in a 1-coordinate geometry to ten Ga and one Br atom. There are a spread of Ce–Ga bond distances ranging from 3.14–3.52 Å. The Ce–Br bond length is 3.22 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. All Ga–Ga bond lengths are 2.51 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Ce and three Ga atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a rectangular see-saw-like geometry to four Ce atoms. In the second Br site, Br is bonded to five Ce atoms to form edge-sharing BrCe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3S2O3 by Materials Project

Ce3S2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. 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 three equivalent S2- and four O2- atoms. There are two shorter (2.95 Å) and one longer (2.97 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.26–2.40 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 7-coordinate geometry to three S2- and four O2- atoms. There are one shorter (2.82 Å) and two longer (3.04 Å) Ce–S bond lengths. There are a spread of Ce–O bond distances ranging from 2.20–2.43 Å. In the third Ce+3.33+ site, Ce+3.33+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Ce–S bond distances ranging from 2.96–3.07 Å. There are one shorter (2.30 Å) and two longer (2.42 Å) Ce–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce+3.33+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ce+3.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of distorted corner and edge-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.33+ atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ce+3.33+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CeNi5Sn by Materials Project

CeNi5Sn 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 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.82 Å) and twelve longer (3.19 Å) Ce–Ni bond lengths. Both Ce–Sn bond lengths are 3.19 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Ni and six Sn atoms. There are six shorter (2.94 Å) and six longer (3.19 Å) Ce–Ni bond lengths. All Ce–Sn bond lengths are 3.31 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Ce, seven Ni, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing NiCe3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.49 Å. Both Ni–Sn bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Ce, three equivalent Ni, and four equivalent Sn atoms. There are one shorter (2.56 Å) and three longer (2.96 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. All Ni–Ni bond lengths are 2.82 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ce and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Ce and ten Ni atoms. All Sn–Ce bond lengths are 3.31 Å. All Sn–Ni bond lengths are 2.69 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Ce and ten Ni atoms. The Sn–Ce bond length is 3.19 Å. There are one shorter (2.56 Å) and three longer (2.96 Å) Sn–Ni bond lengths. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Ce and ten Ni atoms. There are a spread of Sn–Ni bond distances ranging from 2.56–2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce7Pt3 by Materials Project

Ce7Pt3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three Pt atoms. All Ce–Pt bond lengths are 3.00 Å. In the second Ce site, Ce is bonded in a 3-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.53 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.54 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.89 Å) and two longer (3.45 Å) Ce–Pt bond lengths. In the fifth Ce site, Ce is bonded in a 2-coordinate geometry to four Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.90–3.46 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe12 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.40 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.28–3.46 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen equivalent CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å. In the third Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with nine equivalent MgCe12 cuboctahedra, corners with nine equivalent CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe12 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 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 CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with eighteen CeCe9Mg3 cuboctahedra, a faceface with one MgCe6Mg6 cuboctahedra, and faces with nineteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.45 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with twenty CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg by Materials Project

CeMg crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.50 Å. There are a spread of Mg–Ce bond distances ranging from 3.31–3.48 Å. In the second Mg site, 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 CeCe5Mg7 cuboctahedra, edges with four equivalent CeCe4Mg8 cuboctahedra, edges with six equivalent MgCe8Mg4 cuboctahedra, and faces with twelve CeCe4Mg8 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.40–3.47 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to eight Mg and four Ce atoms to form CeCe4Mg8 cuboctahedra that share corners with six equivalent CeCe4Mg8 cuboctahedra, edges with four equivalent MgCe8Mg4 cuboctahedra, edges with fourteen CeCe5Mg7 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe5Mg7 cuboctahedra. There are two shorter (3.32 Å) and two longer (3.36 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra. There are two shorter (3.40 Å) and one longer (3.44 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to seven Mg and five Ce atoms to form distorted CeCe5Mg7 cuboctahedra that share corners with six equivalent MgCe8Mg4 cuboctahedra, corners with twelve CeCe5Mg7 cuboctahedra, edges with ten CeCe4Mg8 cuboctahedra, faces with four equivalent MgCe8Mg4 cuboctahedra, and faces with eight CeCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is Magnesium-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to nine equivalent Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with six equivalent CeCe9Mg3 cuboctahedra, edges with twelve equivalent MgCe3Mg9 cuboctahedra, faces with eight CeCe12 cuboctahedra, and faces with twelve equivalent MgCe3Mg9 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.26 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.47 Å. There are three 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 MgCe3Mg9 cuboctahedra, corners with twelve CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.25–3.44 Å. 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 MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe3Mg9 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with seven equivalent MgCe3Mg9 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe3Mg9 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, a faceface with one MgCe3Mg9 cuboctahedra, and faces with nineteen CeCe12 cuboctahedra. There are six shorter (3.25 Å) and three longer (3.44 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 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 CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven equivalent MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.52 Å. There are three 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 (3.14 Å) and six longer (3.51 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 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 3.14 Å. In the third Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Co7B3 by Materials Project

Ce2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ce–Co bond lengths are 2.90 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Ce–Co bond lengths are 2.92 Å. All Ce–B bond lengths are 2.90 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.83 Å) and six longer (2.99 Å) Ce–Co bond lengths. All Ce–B bond lengths are 2.90 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Ce, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a distorted square co-planar geometry to four Ce and four B atoms. All Co–B bond lengths are 2.08 Å. 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 equivalent 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 CeAs2Pd3 by Materials Project

CePd3As2 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 in a 11-coordinate geometry to eleven Pd and six As atoms. There are a spread of Ce–Pd bond distances ranging from 3.24–3.64 Å. There are four shorter (3.17 Å) and two longer (3.26 Å) Ce–As bond lengths. In the second Ce site, Ce is bonded to six Pd and six As atoms to form CeAs6Pd6 cuboctahedra that share edges with four equivalent PdCe4As4Pd4 cuboctahedra and faces with two equivalent CeAs6Pd6 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Pd bond lengths. There are four shorter (3.18 Å) and two longer (3.19 Å) Ce–As bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.02 Å. There are two shorter (2.57 Å) and two longer (2.67 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, one Pd, and four As atoms. The Pd–Pd bond length is 2.79 Å. There are a spread of Pd–As bond distances ranging from 2.50–2.60 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to three equivalent Ce, five Pd, and four As atoms. There are two shorter (2.93 Å) and two longer (2.96 Å) Pd–Pd bond lengths. There are a spread of Pd–As bond distances ranging from 2.43–2.69 Å. In the fourth Pd site, Pd is bonded in a 12-coordinate geometry to three Ce, five Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.50–2.77 Å. In the fifth Pd site, Pd is bonded to four equivalent Ce, four equivalent Pd, and four As atoms to form distorted PdCe4As4Pd4 cuboctahedra that share edges with four equivalent CeAs6Pd6 cuboctahedra and faces with two equivalent PdCe4As4Pd4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.77 Å) Pd–As bond lengths. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three Ce and six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Ce and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to four Ce and five Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce2In5Pd4 by Materials Project

Ce2Pd4In5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to six Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.92–3.31 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pd and ten In atoms. There are two shorter (3.25 Å) and two longer (3.28 Å) Ce–Pd bond lengths. There are a spread of Ce–In bond distances ranging from 3.37–3.49 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.77–2.89 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to one Ce and seven In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six In atoms. There are a spread of Pd–In bond distances ranging from 2.74–2.97 Å. In the fourth Pd site, Pd is bonded in a distorted body-centered cubic geometry to three equivalent Ce and five In atoms. There are a spread of Pd–In bond distances ranging from 2.80–2.90 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the second In site, In is bonded in a 8-coordinate geometry to two equivalent Ce and six Pd atoms. In the third In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one Ce and six Pd atoms. In the fifth In site, In is bonded in a 3-coordinate geometry to three equivalent Ce and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGePt by Materials Project

CePtGe crystallizes in the orthorhombic Pmmn 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 Pt and six Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.01–3.26 Å. There are a spread of Ce–Ge bond distances ranging from 3.12–3.30 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.13 Å) and four longer (3.22 Å) Ce–Pt bond lengths. There are two shorter (3.26 Å) and four longer (3.27 Å) Ce–Ge bond lengths. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.26 Å) and two longer (3.32 Å) Ce–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.14 Å) Ce–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Ce, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.20 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Ce and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.62–2.95 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Ce, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Ce and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5(Sn5Rh2)2 by Materials Project

Ce5Rh4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Ce–Rh bond lengths are 3.51 Å. There are eight shorter (3.24 Å) and four longer (3.56 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight Sn atoms to form face-sharing CeSn8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.29 Å. There are two shorter (3.16 Å) and six longer (3.34 Å) Ce–Sn bond lengths. In the third Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and ten Sn atoms. All Ce–Rh bond lengths are 3.65 Å. There are a spread of Ce–Sn bond distances ranging from 3.48–3.60 Å. Rh is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.63–2.74 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Rh, and one Sn atom. The Sn–Sn bond length is 2.74 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Ce and two equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiIr2 by Materials Project

CeIr2Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to ten Ir and four equivalent Si atoms. There are a spread of Ce–Ir bond distances ranging from 3.04–3.36 Å. All Ce–Si bond lengths are 3.18 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the second Ir site, Ir is bonded to four Ce and four equivalent Si atoms to form a mixture of distorted edge and face-sharing IrCe4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. In the third Ir site, Ir is bonded in a 1-coordinate geometry to six equivalent Ce, two equivalent Ir, and one Si atom. Both Ir–Ir bond lengths are 2.60 Å. The Ir–Si bond length is 2.39 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce9(SbO)5 by Materials Project

Ce9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are four shorter (3.26 Å) and one longer (3.33 Å) Ce–Sb bond lengths. The Ce–O bond length is 2.33 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Ce–Sb bond distances ranging from 3.22–3.29 Å. The Ce–O bond length is 2.31 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.38 Å) and one longer (3.48 Å) Ce–Sb bond lengths. There are a spread of Ce–O bond distances ranging from 2.29–2.55 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Ce atoms to form distorted SbCe5 square pyramids that share corners with four equivalent OCe4 tetrahedra and a cornercorner with one OCe5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ce atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Ce atoms to form distorted OCe5 trigonal bipyramids that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, and edges with four equivalent OCe4 tetrahedra. In the second O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share a cornercorner with one SbCe5 square pyramid, corners with four equivalent OCe4 tetrahedra, a cornercorner with one OCe5 trigonal bipyramid, an edgeedge with one OCe4 tetrahedra, and an edgeedge with one OCe5 trigonal bipyramid.

36 MATERIALS SCIENCE↗