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DOE OSTI2020

Materials Data on CeMg14Co by Materials Project

Mg14CeCo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Co atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgMg10Co2 cuboctahedra, edges with two equivalent CoMg12 cuboctahedra, edges with eight MgMg10Co2 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with eight MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.24 Å. Both Mg–Co bond lengths are 3.22 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 CoMg12 cuboctahedra, corners with fourteen MgMg10Co2 cuboctahedra, edges with two equivalent CeMg12 cuboctahedra, edges with eight MgCe2Mg10 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with eight MgMg10Co2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.33 Å. Both Mg–Ce bond lengths are 3.22 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Ce, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. The Mg–Ce bond length is 3.24 Å. The Mg–Co bond length is 2.98 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgMg10Co2 cuboctahedra, faces with three equivalent CeMg12 cuboctahedra, faces with three equivalent CoMg12 cuboctahedra, and faces with eight MgMg10Co2 cuboctahedra. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve equivalent MgMg10Co2 cuboctahedra, edges with six equivalent MgCe2Mg10 cuboctahedra, faces with two equivalent CoMg12 cuboctahedra, and faces with twelve MgCe2Mg10 cuboctahedra. Co is bonded to twelve Mg atoms to form CoMg12 cuboctahedra that share corners with six equivalent CoMg12 cuboctahedra, corners with twelve equivalent MgCe2Mg10 cuboctahedra, edges with six equivalent MgMg10Co2 cuboctahedra, faces with two equivalent CeMg12 cuboctahedra, and faces with twelve MgMg10Co2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2MgCo9 by Materials Project

Ce2MgCo9 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four Ce and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.33 Å) Mg–Ce bond lengths. There are a spread of Mg–Co bond distances ranging from 2.82–3.01 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to one Mg and eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.85–3.22 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to three equivalent Mg and twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.83–2.99 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.45–2.85 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Ce and nine Co atoms. There are three shorter (2.46 Å) and three longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to one Mg, four Ce, and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoCe4MgCo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.51 Å. In the fourth Co site, Co is bonded to two equivalent Mg, three Ce, and seven Co atoms to form a mixture of face, edge, and corner-sharing CoCe3Mg2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifth Co site, Co is bonded to three equivalent Mg, three equivalent Ce, and six Co atoms to form CoCe3Mg3Co6 cuboctahedra that share corners with twelve CoCe4MgCo7 cuboctahedra, edges with six equivalent CoCe3Mg3Co6 cuboctahedra, and faces with eighteen CoCe4MgCo7 cuboctahedra.

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↗