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Materials Data on CeMg6Ga by Materials Project

Mg6CeGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with four equivalent GaCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.24 Å. There are one shorter (3.26 Å) and one longer (3.28 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.30 Å) Mg–Ga bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Ga atoms to form distorted MgCe2Mg8Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.31 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Ga bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with six equivalent GaCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Mg bond lengths are 3.21 Å. Both Mg–Ce bond lengths are 3.21 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Ga atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with eighteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent GaCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg8Ga2 cuboctahedra. Both Mg–Ga bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form CeMg10Ga2 cuboctahedra that share corners with four equivalent GaCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent GaCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra. Both Ce–Ga bond lengths are 3.21 Å. Ga is bonded to ten Mg and two equivalent Ce atoms to form GaCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Ga2 cuboctahedra, corners with six equivalent GaCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Ga2 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with sixteen MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, faces with two equivalent GaCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga5Au3 by Materials Project

Ce2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.49 Å) Ce–Au bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.36–3.52 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to four equivalent Ce, two equivalent Au, and three Ga atoms. Both Au–Au bond lengths are 2.71 Å. There are one shorter (2.46 Å) and two longer (2.71 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Ce, four equivalent Au, and four equivalent Ga atoms to form AuCe4Ga4Au4 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with twelve GaCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga8 cuboctahedra, and faces with four equivalent AuCe4Ga4Au4 cuboctahedra. All Au–Ga bond lengths are 3.08 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga8 cuboctahedra, corners with eight equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. There are four shorter (2.60 Å) and four longer (3.08 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce and eight Ga atoms to form distorted GaCe4Ga8 cuboctahedra that share corners with four equivalent AuCe4Ga4Au4 cuboctahedra, corners with four equivalent GaCe4Ga8 cuboctahedra, edges with two equivalent AuCe4Ga4Au4 cuboctahedra, and faces with eight GaCe4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ce, one Au, and four Ga atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and eight Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4S4Cl2O by Materials Project

Ce4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.08 Å. The Ce–O bond length is 2.43 Å. Both Ce–Cl bond lengths are 3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.13 Å. The Ce–O bond length is 2.30 Å. Both Ce–Cl bond lengths are 2.90 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Ce–S bond distances ranging from 2.80–3.12 Å. The Ce–O bond length is 2.33 Å. There are one shorter (2.91 Å) and one longer (2.95 Å) Ce–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. O2- is bonded in a tetrahedral geometry to four Ce3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Ce3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Si by Materials Project

Mg14CeSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.26 Å. Both Mg–Ce bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe2Mg10 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with sixteen MgMg10Si2 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–Si bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent SiMg12 cuboctahedra, corners with fourteen MgMg10Si2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with sixteen MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are two shorter (3.16 Å) and four longer (3.23 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Si atom to form distorted MgCeMg10Si cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with two equivalent SiMg12 cuboctahedra, edges with fourteen MgCe2Mg10 cuboctahedra, a faceface with one CeMg12 cuboctahedra, a faceface with one SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.22 Å. The Mg–Ce bond length is 3.23 Å. The Mg–Si bond length is 3.12 Å. In the sixth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgCeMg10Si cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent SiMg12 cuboctahedra, and faces with fourteen MgCe2Mg10 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Si2 cuboctahedra, edges with eighteen MgCe2Mg10 cuboctahedra, faces with two equivalent SiMg12 cuboctahedra, and faces with eighteen MgCe2Mg10 cuboctahedra. Si is bonded to twelve Mg atoms to form SiMg12 cuboctahedra that share corners with six equivalent SiMg12 cuboctahedra, corners with twelve MgCe2Mg10 cuboctahedra, edges with eighteen MgCeMg10Si cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eighteen MgMg10Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCeMg14 by Materials Project

LiMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ce atoms to form LiCe2Mg10 cuboctahedra that share corners with six equivalent LiCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgLiCeMg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.19–3.30 Å. Both Li–Ce bond lengths are 3.21 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiCeMg10 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg11 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ce atoms to form distorted MgLi2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ce2Mg8 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with four equivalent CeLi2Mg10 cuboctahedra, corners with ten MgLi2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fifth Mg site, Mg is bonded to one Li, ten Mg, and one Ce atom to form distorted MgLiCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.27 Å. The Mg–Ce bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, faces with three equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, faces with three equivalent LiCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.24 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgCeMg11 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Pd atoms. All Ce–Pd bond lengths are 3.02 Å. In the second Ce site, Ce is bonded in a distorted tetrahedral geometry to four equivalent Pd atoms. All Ce–Pd bond lengths are 2.87 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to one Ce and three equivalent Si atoms to form a mixture of edge and corner-sharing PdCeSi3 tetrahedra. All Pd–Si bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and two equivalent Si atoms. Both Pd–Si bond lengths are 2.44 Å. Si is bonded in a 8-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(SO6)3 by Materials Project

Ce2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.10–2.90 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.89 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S 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 distorted single-bond geometry to one Ce and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ce, one S, and one O atom. In the seventh O site, O is bonded in a water-like geometry to two equivalent Ce atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23Sb by Materials Project

Mg23Ce6Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to seven Mg and three equivalent Ce atoms. There are one shorter (3.06 Å) and six longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ce bond lengths are 3.44 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent SbCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. All Mg–Ce bond lengths are 3.67 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.24 Å. All Mg–Ce bond lengths are 3.58 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Sb atom. The Ce–Sb bond length is 3.15 Å. Sb is bonded to six equivalent Ce atoms to form SbCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCe(GePt)4 by Materials Project

CeLa(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.25–3.40 Å. La is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of La–Pt bond distances ranging from 3.33–3.42 Å. There are a spread of La–Ge bond distances ranging from 3.30–3.39 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.54 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.60 Å. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.58 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent La, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La and five Pt atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ce and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23P by Materials Project

Mg23Ce6P crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.49 Å. All Mg–Ce bond lengths are 3.59 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with four equivalent MgCe4Mg8 cuboctahedra, edges with two equivalent PCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ce bond lengths are 3.69 Å. In the third Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.26 Å. All Mg–Ce bond lengths are 3.51 Å. Ce is bonded in a single-bond geometry to twelve Mg and one P atom. The Ce–P bond length is 2.88 Å. P is bonded to six equivalent Ce atoms to form PCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5S8 by Materials Project

Ce5S8 is beta indium sulfide-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ce+3.20+ sites. In the first Ce+3.20+ site, Ce+3.20+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with three equivalent CeS4 tetrahedra and edges with six equivalent CeS6 octahedra. There are three shorter (2.74 Å) and three longer (2.89 Å) Ce–S bond lengths. In the second Ce+3.20+ site, Ce+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing CeS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ce–S bond lengths are 2.76 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ce+3.20+ atoms. In the second S2- site, S2- is bonded to four Ce+3.20+ atoms to form a mixture of distorted edge and corner-sharing SCe4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6V by Materials Project

Mg6CeV crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent V atoms to form MgCe2Mg8V2 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with four equivalent VCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with six MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. There are one shorter (3.26 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.21 Å) and one longer (3.36 Å) Mg–V bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent V atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.44 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–V bond lengths are 3.13 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent V atoms. Both Mg–Mg bond lengths are 3.03 Å. Both Mg–V bond lengths are 3.12 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 six equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent CeMg10V2 cuboctahedra, edges with eight equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with six MgCe2Mg8V2 cuboctahedra, and faces with six equivalent VCe2Mg10 cuboctahedra. Both Mg–Ce bond lengths are 3.19 Å. Ce is bonded to ten Mg and two equivalent V atoms to form CeMg10V2 cuboctahedra that share corners with four equivalent VCe2Mg10 cuboctahedra, corners with six equivalent CeMg10V2 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent VCe2Mg10 cuboctahedra, edges with eight MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with six MgCe2Mg8V2 cuboctahedra. Both Ce–V bond lengths are 3.02 Å. V is bonded to ten Mg and two equivalent Ce atoms to form VCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10V2 cuboctahedra, corners with six equivalent VCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8V2 cuboctahedra, edges with two equivalent CeMg10V2 cuboctahedra, edges with four equivalent MgCe2Mg8V2 cuboctahedra, faces with two equivalent CeMg10V2 cuboctahedra, faces with two equivalent VCe2Mg10 cuboctahedra, and faces with ten MgCe2Mg8V2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cu by Materials Project

Mg6CeCu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, two equivalent Ce, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.42 Å. There are one shorter (3.44 Å) and one longer (3.57 Å) Mg–Ce bond lengths. The Mg–Cu bond length is 2.82 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Cu atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.26 Å. Both Mg–Ce bond lengths are 3.26 Å. Both Mg–Cu bond lengths are 2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Cu atoms. Both Mg–Mg bond lengths are 3.08 Å. Both Mg–Cu bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.18 Å. Ce is bonded in a 12-coordinate geometry to ten Mg and two equivalent Cu atoms. Both Ce–Cu bond lengths are 3.13 Å. Cu is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeMg6 by Materials Project

SrMg6Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to ten Mg and two equivalent Ce atoms to form SrCe2Mg10 cuboctahedra that share corners with four equivalent MgSr2Mg10 cuboctahedra, corners with six equivalent SrCe2Mg10 cuboctahedra, edges with two equivalent MgSr2Mg10 cuboctahedra, edges with four equivalent CeSr2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.35–3.54 Å. Both Sr–Ce bond lengths are 3.53 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Sr, seven Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.34–3.44 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form MgCe2Mg10 cuboctahedra that share corners with four equivalent CeSr2Mg10 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeSr2Mg10 cuboctahedra, edges with four equivalent MgSr2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent SrCe2Mg10 cuboctahedra. There are four shorter (3.36 Å) and two longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Ce atoms. There are one shorter (3.39 Å) and one longer (3.43 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form MgSr2Mg10 cuboctahedra that share corners with four equivalent SrCe2Mg10 cuboctahedra, corners with six equivalent MgSr2Mg10 cuboctahedra, edges with two equivalent SrCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeSr2Mg10 cuboctahedra. Ce is bonded to two equivalent Sr and ten Mg atoms to form CeSr2Mg10 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeSr2Mg10 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent SrCe2Mg10 cuboctahedra, faces with two equivalent CeSr2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeN(ClO)4 by Materials Project

Ce(OCl2)2NO2 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two nitrous acid molecules and two Ce(OCl2)2 ribbons oriented in the (1, 0, 0) direction. In each Ce(OCl2)2 ribbon, Ce is bonded in a 2-coordinate geometry to two equivalent O and four Cl atoms. Both Ce–O bond lengths are 2.12 Å. There are two shorter (2.62 Å) and two longer (3.24 Å) Ce–Cl bond lengths. O is bonded in a bent 150 degrees geometry to one Ce and one Cl atom. The O–Cl bond length is 1.64 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted water-like geometry to one Ce and one O atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Ce atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Fe17C by Materials Project

Ce2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Ce–Fe bond distances ranging from 3.01–3.34 Å. The Ce–C bond length is 2.59 Å. There are seven inequivalent Fe sites. In the first 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 2.44–2.72 Å. The Fe–C bond length is 1.85 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.75 Å. In the third Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with eight FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, and faces with eight FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.47 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, edges with four equivalent FeCe3Fe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and faces with two equivalent CCe2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.63 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are two shorter (2.54 Å) and one longer (2.67 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the sixth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form distorted FeCe3Fe9 cuboctahedra that share corners with twelve FeCe2Fe10 cuboctahedra, corners with two equivalent CCe2Fe4 octahedra, edges with six FeCe2Fe10 cuboctahedra, faces with seven FeCe2Fe10 cuboctahedra, and a faceface with one CCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are one shorter (2.52 Å) and one longer (2.66 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å. C is bonded to two equivalent Ce and four Fe atoms to form CCe2Fe4 octahedra that share corners with ten FeCe2Fe10 cuboctahedra and faces with eight FeCe2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Fe by Materials Project

Mg6CeFe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Ce, and one Fe atom. There are a spread of Mg–Mg bond distances ranging from 2.86–3.40 Å. There are one shorter (3.40 Å) and one longer (3.43 Å) Mg–Ce bond lengths. The Mg–Fe bond length is 3.09 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 2.80–3.19 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–Fe bond lengths are 3.04 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to eight Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 2.94 Å. Both Mg–Fe bond lengths are 3.02 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.20 Å. Ce is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Ce–Fe bond lengths are 2.89 Å. Fe is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(MgNi4)2 by Materials Project

CeY(MgNi4)2 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 one Ce, three equivalent Y, and twelve Ni atoms. The Mg–Ce bond length is 3.04 Å. All Mg–Y bond lengths are 3.02 Å. There are three shorter (2.89 Å) and nine longer (2.90 Å) Mg–Ni bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Ce, one Y, and twelve Ni atoms. All Mg–Ce bond lengths are 3.03 Å. The Mg–Y bond length is 3.02 Å. There are six shorter (2.89 Å) and six longer (2.90 Å) Mg–Ni bond lengths. Ce is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. There are three shorter (2.89 Å) and nine longer (2.90 Å) Ce–Ni bond lengths. Y is bonded in a 12-coordinate geometry to four Mg and twelve Ni atoms. All Y–Ni bond lengths are 2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Mg, two equivalent Ce, one Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCe2YMg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to three Mg, one Ce, two equivalent Y, and six Ni atoms to form a mixture of edge, corner, and face-sharing NiCeY2Mg3Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Mg, three equivalent Y, and six Ni atoms to form NiY3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiY3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra. In the fourth Ni site, Ni is bonded to three equivalent Mg, three equivalent Ce, and six Ni atoms to form NiCe3Mg3Ni6 cuboctahedra that share corners with eighteen NiCe2YMg3Ni6 cuboctahedra, edges with six equivalent NiCe3Mg3Ni6 cuboctahedra, and faces with eighteen NiCe2YMg3Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗