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DOE OSTI2020

Materials Data on Ce6Mg23Sn by Materials Project

Mg23Ce6Sn 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 a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. All Mg–Ce bond lengths are 3.41 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 SnCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ce bond lengths are 3.65 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 12-coordinate geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.31 Å. All Mg–Ce bond lengths are 3.54 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Sn atom. The Ce–Sn bond length is 3.15 Å. Sn is bonded to six equivalent Ce atoms to form SnCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga5Cu3 by Materials Project

Ce2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.29 Å) and two longer (3.34 Å) Ce–Cu bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.22–3.34 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Ce and eight Ga atoms to form distorted CuCe4Ga8 cuboctahedra that share corners with four equivalent CuCe4Ga8 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra. There are four shorter (2.52 Å) and four longer (2.99 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Ga atoms to form GaCe4Ga4Cu4 cuboctahedra that share corners with four equivalent GaCe4Ga4Cu4 cuboctahedra, faces with four equivalent CuCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi2Rh3 by Materials Project

CeRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Ce, twelve Rh, and six equivalent Si atoms. Both Ce–Ce bond lengths are 3.61 Å. There are a spread of Ce–Rh bond distances ranging from 3.11–3.56 Å. There are a spread of Ce–Si bond distances ranging from 3.17–3.36 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Ce and four equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Rh–Si bond lengths. Si is bonded in a 6-coordinate geometry to three equivalent Ce and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Cd by Materials Project

Mg14CeCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. 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 CdCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.24 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cd atoms to form distorted MgCe2Mg8Cd2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cd2 cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are one shorter (3.23 Å) and one longer (3.24 Å) Mg–Ce bond lengths. There are one shorter (3.18 Å) and one longer (3.30 Å) Mg–Cd bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Cd2 cuboctahedra, corners with four equivalent CdCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Cd2 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Cd atom to form distorted MgCeMg10Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.26 Å. The Mg–Ce bond length is 3.22 Å. The Mg–Cd bond length is 3.19 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeMg10Cd2 cuboctahedra, faces with three equivalent CdCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. The Mg–Ce bond length is 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Cd atom to form distorted MgMg11Cd cuboctahedra that share corners with eighteen MgCeMg10Cd cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CdCe2Mg10 cuboctahedra, faces with three equivalent CeMg10Cd2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Cd bond length is 3.18 Å. Ce is bonded to ten Mg and two equivalent Cd atoms to form CeMg10Cd2 cuboctahedra that share corners with six equivalent CeMg10Cd2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CdCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CdCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Ce–Cd bond lengths are 3.23 Å. Cd is bonded to ten Mg and two equivalent Ce atoms to form CdCe2Mg10 cuboctahedra that share corners with six equivalent CdCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Cd2 cuboctahedra, edges with sixteen MgCeMg10Cd cuboctahedra, faces with two equivalent CeMg10Cd2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(Al3Ir)3 by Materials Project

Ce2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are four shorter (3.45 Å) and two longer (3.47 Å) Ce–Ir bond lengths. There are a spread of Ce–Al bond distances ranging from 3.06–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.56–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce, three Ir, and one Al atom. The Al–Al bond length is 2.81 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce, three Ir, and five Al atoms. There are one shorter (2.73 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Ir, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23Ge by Materials Project

Mg23Ce6Ge 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 3.02–3.48 Å. All Mg–Ce bond lengths are 3.48 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 GeCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.92 Å. All Mg–Ce bond lengths are 3.63 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 12-coordinate geometry to nine Mg and three equivalent Ce atoms. All Mg–Mg bond lengths are 3.32 Å. All Mg–Ce bond lengths are 3.45 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Ge atom. The Ce–Ge bond length is 2.95 Å. Ge is bonded to six equivalent Ce atoms to form GeCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Sb by Materials Project

Mg6CeSb 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 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.42 Å. There are one shorter (3.31 Å) and one longer (3.37 Å) Mg–Ce bond lengths. Both Mg–Sb bond lengths are 3.23 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Sb2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Sb2 cuboctahedra, edges with four equivalent MgMg10Sb2 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with four MgCe2Mg10 cuboctahedra. There are four shorter (3.14 Å) and two longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.40 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Sb atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.35 Å. Both Mg–Ce bond lengths are 3.32 Å. There are one shorter (3.14 Å) and one longer (3.54 Å) Mg–Sb bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with six equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Sb2 cuboctahedra. Both Mg–Sb bond lengths are 3.39 Å. Ce is bonded to ten Mg and two equivalent Sb atoms to form distorted CeMg10Sb2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Sb2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Sb2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Sb bond lengths are 3.18 Å. Sb is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(N2O9)3 by Materials Project

Ce2O(NO3)6(O2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ce2O(NO3)6 clusters. In each Ce2O(NO3)6 cluster, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Zn by Materials Project

Mg6CeZn 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 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. There are one shorter (3.32 Å) and one longer (3.35 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.44 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Zn atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.44 Å. Both Mg–Ce bond lengths are 3.23 Å. Both Mg–Zn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with ten MgMg10Zn2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with four MgMg10Zn2 cuboctahedra, and faces with six equivalent CeMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. Both Mg–Zn bond lengths are 3.23 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 ten MgMg10Zn2 cuboctahedra, edges with two equivalent MgMg10Zn2 cuboctahedra, edges with four equivalent CeMg10Zn2 cuboctahedra, faces with two equivalent CeMg10Zn2 cuboctahedra, and faces with four MgMg10Zn2 cuboctahedra. Both Mg–Ce bond lengths are 3.23 Å. Ce is bonded to ten Mg and two equivalent Zn atoms to form CeMg10Zn2 cuboctahedra that share corners with six equivalent CeMg10Zn2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Zn2 cuboctahedra, and faces with eight MgMg10Zn2 cuboctahedra. Both Ce–Zn bond lengths are 3.23 Å. Zn is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg5Au by Materials Project

Mg5Ce2Au crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to one Mg, four equivalent Ce, and three equivalent Au atoms. The Mg–Mg bond length is 3.23 Å. There are one shorter (3.11 Å) and three longer (3.19 Å) Mg–Ce bond lengths. All Mg–Au bond lengths are 3.11 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to three equivalent Mg, four equivalent Ce, and one Au atom. All Mg–Mg bond lengths are 3.17 Å. There are three shorter (3.09 Å) and one longer (3.18 Å) Mg–Ce bond lengths. The Mg–Au bond length is 3.05 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg and six equivalent Ce atoms. All Mg–Ce bond lengths are 3.59 Å. Ce is bonded in a 8-coordinate geometry to eleven Mg and three equivalent Au atoms. All Ce–Au bond lengths are 3.65 Å. Au is bonded in a body-centered cubic geometry to eight Mg and six equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(Al3Rh)3 by Materials Project

Ce2Rh3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to six Rh and eleven Al atoms. There are a spread of Ce–Rh bond distances ranging from 3.44–3.50 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.21 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.57–2.65 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Ce and eight Al atoms. There are a spread of Rh–Al bond distances ranging from 2.58–2.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ce and three Rh atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to two equivalent Ce and three Rh atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Rh atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cr by Materials Project

Mg6CeCr 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 Cr atoms to form MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with four equivalent CrCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.37 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with six equivalent CrCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Cr2 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Cr atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent CrCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Cr2 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. Both Ce–Cr bond lengths are 3.14 Å. Cr is bonded to ten Mg and two equivalent Ce atoms to form CrCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with six equivalent CrCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Sn by Materials Project

Mg14CeSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. 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 CeMg10Sn2 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with fourteen MgCeMg10Sn cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.28 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent SnCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg10Sn cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Sn atoms to form distorted MgCe2Mg8Sn2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Sn2 cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with fourteen MgCe2Mg8Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.19–3.29 Å. There are one shorter (3.26 Å) and one longer (3.29 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.32 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeMg10Sn2 cuboctahedra, corners with four equivalent SnCe2Mg10 cuboctahedra, corners with ten MgCe2Mg8Sn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.25 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Sn atom to form distorted MgCeMg10Sn cuboctahedra that share corners with fourteen MgCeMg10Sn cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with twelve MgMg12 cuboctahedra, a faceface with one CeMg10Sn2 cuboctahedra, a faceface with one SnCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.31 Å. The Mg–Ce bond length is 3.27 Å. The Mg–Sn bond length is 3.25 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Sn atom. Both Mg–Mg bond lengths are 3.24 Å. The Mg–Sn bond length is 3.23 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with fourteen MgCeMg10Sn cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one CeMg10Sn2 cuboctahedra, faces with three equivalent SnCe2Mg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.27 Å. Ce is bonded to ten Mg and two equivalent Sn atoms to form CeMg10Sn2 cuboctahedra that share corners with six equivalent CeMg10Sn2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent SnCe2Mg10 cuboctahedra, edges with sixteen MgCeMg10Sn cuboctahedra, faces with two equivalent SnCe2Mg10 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Ce–Sn bond lengths are 3.24 Å. Sn is bonded to ten Mg and two equivalent Ce atoms to form SnCe2Mg10 cuboctahedra that share corners with six equivalent SnCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeMg10Sn2 cuboctahedra, edges with twelve MgCeMg10Sn cuboctahedra, faces with two equivalent CeMg10Sn2 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCeMg6 by Materials Project

CaMg6Ce 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 distorted CaCe2Mg10 cuboctahedra that share corners with four equivalent CeCa2Mg10 cuboctahedra, corners with six equivalent CaCe2Mg10 cuboctahedra, edges with two equivalent CeCa2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.26–3.48 Å. Both Ca–Ce bond lengths are 3.71 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ca, six Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.26–3.36 Å. There are one shorter (3.28 Å) and one longer (3.47 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Ca, five Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.51 Å. Both Mg–Ce bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ca and six Mg atoms. 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 3.47 Å. Ce is bonded to two equivalent Ca and ten Mg atoms to form distorted CeCa2Mg10 cuboctahedra that share corners with four equivalent CaCe2Mg10 cuboctahedra, corners with six equivalent CeCa2Mg10 cuboctahedra, edges with two equivalent CaCe2Mg10 cuboctahedra, faces with two equivalent CaCe2Mg10 cuboctahedra, and faces with two equivalent CeCa2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Al by Materials Project

Mg6CeAl 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 12-coordinate geometry to eight Mg, two equivalent Ce, and one Al atom. There are a spread of Mg–Mg bond distances ranging from 3.23–3.35 Å. There are one shorter (3.38 Å) and one longer (3.42 Å) Mg–Ce bond lengths. The Mg–Al bond length is 3.33 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.17–3.49 Å. Both Mg–Ce bond lengths are 3.30 Å. Both Mg–Al bond lengths are 3.21 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Al atoms to form distorted MgMg10Al2 cuboctahedra that share corners with six equivalent MgMg10Al2 cuboctahedra, faces with two equivalent MgMg10Al2 cuboctahedra, and faces with six equivalent CeMg10Al2 cuboctahedra. Both Mg–Mg bond lengths are 3.30 Å. Both Mg–Al bond lengths are 3.29 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.30 Å. Ce is bonded to ten Mg and two equivalent Al atoms to form CeMg10Al2 cuboctahedra that share corners with six equivalent CeMg10Al2 cuboctahedra, faces with two equivalent CeMg10Al2 cuboctahedra, and faces with six equivalent MgMg10Al2 cuboctahedra. Both Ce–Al bond lengths are 3.30 Å. Al is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23Si by Materials Project

Mg23Ce6Si 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 3.03–3.50 Å. All Mg–Ce bond lengths are 3.54 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 SiCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ce bond lengths are 3.68 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 3.53 Å. Ce is bonded in a distorted single-bond geometry to twelve Mg and one Si atom. The Ce–Si bond length is 2.95 Å. Si is bonded to six equivalent Ce atoms to form SiCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2AlGe6 by Materials Project

Ce2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.33 Å) and one longer (3.35 Å) Ce–Al bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.10–3.38 Å. Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Ce, one Al, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Ce and two Ge atoms. The Ge–Ge bond length is 2.65 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. There are one shorter (2.50 Å) and two longer (2.58 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Ce, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAsO5F by Materials Project

CeAsO5F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.51 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Ce–F bond lengths. As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ce and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. F is bonded in a bent 120 degrees geometry to two equivalent Ce atoms.

36 MATERIALS SCIENCE↗