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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↗
DOE OSTI2020

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 in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.46 Å. There are one shorter (3.25 Å) and one longer (3.41 Å) Mg–Ce bond lengths. Both Mg–Ga bond lengths are 3.15 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 CeMg10Ga2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Ga2 cuboctahedra, edges with twelve MgCe2Mg8Ga2 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.29 Å. In the third 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 fourteen MgCe2Mg8Ga2 cuboctahedra, edges with four equivalent CeMg10Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.43 Å. Both Mg–Ce bond lengths are 3.24 Å. There are one shorter (3.28 Å) and one longer (3.38 Å) Mg–Ga bond lengths. 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 fourteen MgCe2Mg8Ga2 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Ga2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Mg–Ga bond lengths are 3.28 Å. Ce is bonded to ten Mg and two equivalent Ga atoms to form distorted CeMg10Ga2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Ga2 cuboctahedra, edges with ten MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Ga2 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Both Ce–Ga bond lengths are 3.02 Å. Ga is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Ni by Materials Project

Mg14CeNi 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 CeMg10Ni2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.37 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeMg10Ni2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.08–3.33 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four Mg, two equivalent Ce, and one Ni atom. There are two shorter (3.02 Å) and two longer (3.29 Å) Mg–Mg bond lengths. There are one shorter (3.26 Å) and one longer (3.30 Å) Mg–Ce bond lengths. The Mg–Ni bond length is 2.87 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.50 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.97–3.44 Å. The Mg–Ce bond length is 3.24 Å. The Mg–Ni bond length is 3.09 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one Ni atom. Both Mg–Mg bond lengths are 3.06 Å. The Mg–Ni bond length is 2.87 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. The Mg–Ce bond length is 3.19 Å. Ce is bonded to ten Mg and two equivalent Ni atoms to form distorted CeMg10Ni2 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeMg10Ni2 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. Both Ce–Ni bond lengths are 3.03 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14Co by Materials Project

Mg14CeCo 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 CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgCeMg10Co cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.05–3.39 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with eighteen MgCeMg10Co cuboctahedra, faces with two equivalent CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.34 Å. There are one shorter (3.27 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.08 Å) and one longer (3.50 Å) Mg–Co bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeMg10Co2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.50 Å. In the fifth Mg site, Mg is bonded to ten Mg, one Ce, and one Co atom to form distorted MgCeMg10Co cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.41 Å. The Mg–Ce bond length is 3.27 Å. The Mg–Co bond length is 3.19 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to eleven Mg and one Co atom. Both Mg–Mg bond lengths are 3.08 Å. The Mg–Co bond length is 2.97 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form distorted MgCeMg11 cuboctahedra that share corners with fourteen MgCeMg10Co cuboctahedra, edges with two equivalent CeMg10Co2 cuboctahedra, edges with ten MgMg12 cuboctahedra, a faceface with one CeMg10Co2 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Ce bond length is 3.27 Å. Ce is bonded to ten Mg and two equivalent Co atoms to form distorted CeMg10Co2 cuboctahedra that share corners with six equivalent CeMg10Co2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with twelve MgCeMg10Co cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Ce–Co bond lengths are 3.06 Å. Co is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23As by Materials Project

Mg23Ce6As 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 3.01–3.47 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 AsCe6 octahedra, and faces with eight equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.97 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 3.18 Å. All Mg–Ce bond lengths are 3.57 Å. Ce is bonded in a single-bond geometry to twelve Mg and one As atom. The Ce–As bond length is 2.98 Å. As is bonded to six equivalent Ce atoms to form AsCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(GePt)4 by Materials Project

CeY(PtGe)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ce–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Ce–Ge bond distances ranging from 3.23–3.36 Å. Y is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.23–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.22–3.42 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.52 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 2.46–2.53 Å. In the third Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. In the fourth Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. 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 Y, and four Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Y, and four Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y 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 Ce2Mn17C2 by Materials Project

Ce2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted bent 120 degrees geometry to nine Mn and two equivalent C atoms. There are a spread of Ce–Mn bond distances ranging from 2.91–3.38 Å. Both Ce–C bond lengths are 2.53 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Ce and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.37–2.67 Å. In the second Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with eight MnCe2Mn10 cuboctahedra, corners with four equivalent CCe2Mn4 octahedra, edges with three MnCe2Mn10 cuboctahedra, edges with two equivalent CCe2Mn4 octahedra, and faces with nine MnCe2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Mn–Mn bond distances ranging from 2.37–2.66 Å. In the third Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are two shorter (2.41 Å) and one longer (2.60 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.90 Å. In the fourth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are two shorter (2.43 Å) and one longer (2.62 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.88 Å. In the fifth Mn site, Mn is bonded to three equivalent Ce and nine Mn atoms to form distorted MnCe3Mn9 cuboctahedra that share corners with eleven MnCe2Mn10 cuboctahedra, corners with four equivalent CCe2Mn4 octahedra, edges with four MnCe3Mn9 cuboctahedra, faces with eight MnCe2Mn10 cuboctahedra, and faces with two equivalent CCe2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. Both Mn–Mn bond lengths are 2.46 Å. In the sixth Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with fourteen MnCe2Mn10 cuboctahedra, edges with two equivalent MnCe3Mn9 cuboctahedra, faces with ten MnCe2Mn10 cuboctahedra, and faces with four equivalent CCe2Mn4 octahedra. In the seventh Mn site, Mn is bonded to two equivalent Ce and ten Mn atoms to form distorted MnCe2Mn10 cuboctahedra that share corners with eight MnCe2Mn10 cuboctahedra, corners with two equivalent CCe2Mn4 octahedra, edges with four MnCe3Mn9 cuboctahedra, faces with eight MnCe2Mn10 cuboctahedra, and faces with two equivalent CCe2Mn4 octahedra. The corner-sharing octahedral tilt angles are 47°. C is bonded to two equivalent Ce and four Mn atoms to form CCe2Mn4 octahedra that share corners with ten MnCe2Mn10 cuboctahedra, corners with two equivalent CCe2Mn4 octahedra, edges with two equivalent MnCe2Mn10 cuboctahedra, and faces with six MnCe2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeMg14 by Materials Project

BaMg14Ce is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Ce atoms to form BaCe2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent BaCe2Mg10 cuboctahedra, edges with two equivalent CeBa2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.30–3.54 Å. Both Ba–Ce bond lengths are 3.51 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent BaCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeBa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.51 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CeBa2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with two equivalent MgMg12 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.34 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ba, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.29–3.54 Å. There are one shorter (3.28 Å) and one longer (3.40 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.55 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to one Ba, nine Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.51 Å. The Mg–Ce bond length is 3.44 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.51 Å. The Mg–Ce bond length is 3.37 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Ba and eleven Mg atoms. Ce is bonded to two equivalent Ba and ten Mg atoms to form CeBa2Mg10 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, corners with six equivalent CeBa2Mg10 cuboctahedra, edges with two equivalent BaCe2Mg10 cuboctahedra, faces with two equivalent BaCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeAlSi by Materials Project

CeAlSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing CeAl6Si6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.22 Å) Ce–Al bond lengths. There are four shorter (3.21 Å) and two longer (3.23 Å) Ce–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent Ce and three equivalent Si atoms. There are two shorter (3.21 Å) and four longer (3.22 Å) Al–Ce bond lengths. There are two shorter (2.43 Å) and one longer (2.44 Å) Al–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Ce and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Ni by Materials Project

Mg6CeNi 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 1-coordinate geometry to eight Mg, two equivalent Ce, and one Ni atom. There are a spread of Mg–Mg bond distances ranging from 2.90–3.35 Å. Both Mg–Ce bond lengths are 3.28 Å. The Mg–Ni bond length is 3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ni atoms. There are two shorter (3.06 Å) and four longer (3.15 Å) Mg–Mg bond lengths. Both Mg–Ni bond lengths are 3.15 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Ni atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.21 Å. There are one shorter (3.10 Å) and one longer (3.53 Å) Mg–Ce bond lengths. Both Mg–Ni bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Ce bond lengths are 3.17 Å. Ce is bonded in a 2-coordinate geometry to ten Mg and two equivalent Ni atoms. Both Ce–Ni bond lengths are 2.92 Å. Ni is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCeMg6 by Materials Project

NaMg6Ce is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent Ce atoms to form NaCe2Mg10 cuboctahedra that share corners with six equivalent NaCe2Mg10 cuboctahedra, corners with twelve MgNa2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with fourteen MgNa2Mg10 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.27–3.43 Å. Both Na–Ce bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.26–3.42 Å. There are one shorter (3.33 Å) and one longer (3.42 Å) Mg–Ce bond lengths. 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 CeNa2Mg10 cuboctahedra, corners with fourteen MgNa2Ce2Mg8 cuboctahedra, edges with two equivalent CeNa2Mg10 cuboctahedra, edges with sixteen MgNa2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, faces with six equivalent NaCe2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. There are four shorter (3.27 Å) and two longer (3.30 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.37 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Ce atoms to form distorted MgNa2Ce2Mg8 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with four equivalent CeNa2Mg10 cuboctahedra, edges with twelve MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. Both Mg–Ce bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form distorted MgNa2Mg10 cuboctahedra that share corners with four equivalent NaCe2Mg10 cuboctahedra, corners with fourteen MgNa2Mg10 cuboctahedra, edges with two equivalent NaCe2Mg10 cuboctahedra, edges with sixteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with six equivalent CeNa2Mg10 cuboctahedra, and faces with twelve MgNa2Ce2Mg8 cuboctahedra. Ce is bonded to two equivalent Na and ten Mg atoms to form CeNa2Mg10 cuboctahedra that share corners with six equivalent CeNa2Mg10 cuboctahedra, corners with twelve MgNa2Ce2Mg8 cuboctahedra, edges with four equivalent NaCe2Mg10 cuboctahedra, edges with fourteen MgNa2Ce2Mg8 cuboctahedra, faces with two equivalent NaCe2Mg10 cuboctahedra, faces with two equivalent CeNa2Mg10 cuboctahedra, and faces with sixteen MgNa2Ce2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2H5 by Materials Project

Ce2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.35–2.72 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to eleven H atoms. There are a spread of Ce–H bond distances ranging from 2.34–2.72 Å. There are two inequivalent H sites. In the first H site, H is bonded to four Ce atoms to form HCe4 tetrahedra that share corners with six equivalent HCe6 octahedra, corners with sixteen equivalent HCe4 tetrahedra, edges with six equivalent HCe4 tetrahedra, and faces with two equivalent HCe6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. In the second H site, H is bonded to six Ce atoms to form HCe6 octahedra that share corners with four equivalent HCe6 octahedra, corners with twenty-four equivalent HCe4 tetrahedra, edges with four equivalent HCe6 octahedra, and faces with eight equivalent HCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCeMg14 by Materials Project

CsMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Ce atoms to form CsCe2Mg10 cuboctahedra that share corners with six equivalent CsCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeCs2Mg10 cuboctahedra, faces with two equivalent MgMg12 cuboctahedra, and faces with two equivalent CeCs2Mg10 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.36–3.53 Å. Both Cs–Ce bond lengths are 3.15 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsCe2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CeCs2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.47 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.42 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs, eight Mg, and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.14–3.52 Å. There are one shorter (3.37 Å) and one longer (3.44 Å) Mg–Ce bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent CsCe2Mg10 cuboctahedra, corners with four equivalent CeCs2Mg10 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with six MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.31 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to one Cs, ten Mg, and one Ce atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.56 Å. The Mg–Ce bond length is 3.47 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to eleven Mg and one Ce atom. Both Mg–Mg bond lengths are 3.16 Å. The Mg–Ce bond length is 3.37 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to one Cs and eleven Mg atoms. Ce is bonded to two equivalent Cs and ten Mg atoms to form CeCs2Mg10 cuboctahedra that share corners with six equivalent CeCs2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CsCe2Mg10 cuboctahedra, faces with two equivalent CsCe2Mg10 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Si by Materials Project

Mg6CeSi 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 Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.41 Å. There are one shorter (3.21 Å) and one longer (3.41 Å) Mg–Ce bond lengths. Both Mg–Si bond lengths are 3.14 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 CeMg10Si2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Si2 cuboctahedra, edges with four equivalent MgMg10Si2 cuboctahedra, faces with two equivalent CeMg10Si2 cuboctahedra, and faces with four MgCe2Mg10 cuboctahedra. There are four shorter (3.08 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.29 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Ce, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.08–3.48 Å. Both Mg–Ce bond lengths are 3.25 Å. The Mg–Si bond length is 3.23 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with six equivalent MgMg10Si2 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Si2 cuboctahedra. Both Mg–Si bond lengths are 3.28 Å. Ce is bonded to ten Mg and two equivalent Si atoms to form distorted CeMg10Si2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Si2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Si2 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Si bond lengths are 3.00 Å. Si is bonded in a 2-coordinate geometry to eight Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Bi by Materials Project

Mg6CeBi 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 Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.48 Å. There are one shorter (3.34 Å) and one longer (3.46 Å) Mg–Ce bond lengths. Both Mg–Bi bond lengths are 3.30 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 CeMg10Bi2 cuboctahedra, corners with six equivalent MgCe2Mg10 cuboctahedra, edges with two equivalent CeMg10Bi2 cuboctahedra, edges with four equivalent MgMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent BiCe2Mg10 cuboctahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.45 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, two equivalent Ce, and two equivalent Bi atoms. There are a spread of Mg–Mg bond distances ranging from 3.22–3.41 Å. Both Mg–Ce bond lengths are 3.35 Å. There are one shorter (3.24 Å) and one longer (3.57 Å) Mg–Bi bond lengths. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with four equivalent BiCe2Mg10 cuboctahedra, corners with six equivalent MgMg10Bi2 cuboctahedra, edges with two equivalent BiCe2Mg10 cuboctahedra, edges with four equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, faces with four MgCe2Mg10 cuboctahedra, and faces with six equivalent CeMg10Bi2 cuboctahedra. Both Mg–Bi bond lengths are 3.45 Å. Ce is bonded to ten Mg and two equivalent Bi atoms to form distorted CeMg10Bi2 cuboctahedra that share corners with four equivalent MgCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Bi2 cuboctahedra, edges with two equivalent MgCe2Mg10 cuboctahedra, edges with four equivalent BiCe2Mg10 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra. Both Ce–Bi bond lengths are 3.24 Å. Bi is bonded to ten Mg and two equivalent Ce atoms to form distorted BiCe2Mg10 cuboctahedra that share corners with four equivalent MgMg10Bi2 cuboctahedra, corners with six equivalent BiCe2Mg10 cuboctahedra, edges with two equivalent MgMg10Bi2 cuboctahedra, edges with four equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent CeMg10Bi2 cuboctahedra, faces with two equivalent BiCe2Mg10 cuboctahedra, and faces with eight MgCe2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Homoleptic cerium tris(dialkylamido)imidophosphorane guanidinate complexes

We report the synthesis of a new potassium tris(piperdino)imidophosphorane N,N'-dicyclohexylguanidinate, K[ Cy GNP(pip) 3 ], and describe the synthesis and characterization of the tris-homoleptic compounds, [Ce( Cy GNP(pip) 3 ) 3 ], 1-Ce, and [Ce( Cy GNP(pip) 3 ) 3 ][BPh 4 ], 2-Ce. The latter is an unusual cationic tetravalent cerium complex. Cyclic voltammetry studies of 1-Ce and 2-Ce revealed E pc potentials of -1.56 V and -1.81 V, and E pa potentials of -0.78 V and -0.66 V (200 mV s -1 ; THF, vs. Fc 0/+ ), respectively. Compounds 1-Ce and 2-Ce were studied by L 3 -edge X-ray absorption near-edge spectroscopy (XANES), and the fit of the spectrum of 2-Ce revealed a white-line multiplet with an n f value of 0.50(2).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Electrochemical Oxidation and Speciation of Lanthanides in Potassium Carbonate Solution

Increasing lanthanide demand to support clean energy goals drives the need to develop more efficient approaches to separate adjacent lanthanides. Most approaches for lanthanide separations are not very selective and are based on small differences in lanthanide ionic radii. Concentrated potassium carbonate media has shown some potential to enable oxidation of praseodymium (Pr) and terbium (Tb) to their tetravalent states, which could ultimately enable a separation based on differences in oxidation states, but very little is known regarding the system's chemistry. This work completes a detailed examination of cerium (Ce) redox chemistry in concentrated carbonate media to support the development of Pr and Tb oxidation studies. The half-wave potential (E 1/2 ) of the Ce(III)/(IV) redox couple is evaluated under various solution conditions and computational modeling of carbonate coordination environments is discussed. Cyclic voltammetry shows higher carbonate concentrations and temperatures can lower the potential required to oxidize Ce(III) by 54 mV (3.5 to 5.5 M) and 39 mV (from 10 °C to 70 °C). Chronoabsorptometry shows Ce(III) and Ce(IV) carbonate complexes are chemically stable and reversible. Computational modelling suggests the most likely coordination environment for the Ce(IV) complex is Ce(CO 3 ) 4 (OH) 5– which is less entropically favorable than the lowest energy Ce(III) complex, Ce(CO 3 ) 4 5– .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗