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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeMg6C by Materials Project

Mg6CeC 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 single-bond geometry to four Mg and one C atom. There are two shorter (2.97 Å) and two longer (3.09 Å) Mg–Mg bond lengths. The Mg–C bond length is 2.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to six Mg, two equivalent Ce, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.73–3.23 Å. Both Mg–Ce bond lengths are 3.20 Å. Both Mg–C bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to eight Mg and two equivalent Ce atoms. Both Mg–Mg bond lengths are 2.89 Å. Both Mg–Ce bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg atoms. Ce is bonded in a 2-coordinate geometry to six Mg and two equivalent C atoms. Both Ce–C bond lengths are 3.01 Å. C is bonded in a 8-coordinate geometry to six Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6C by Materials Project

Mg6CeC 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 9-coordinate geometry to seven Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.45 Å. There are one shorter (3.35 Å) and one longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Ce atoms. There are four shorter (2.99 Å) and two longer (3.13 Å) Mg–Mg bond lengths. Both Mg–Ce bond lengths are 3.93 Å. In the third Mg site, Mg is bonded in a single-bond geometry to four Mg and one C atom. The Mg–C bond length is 2.25 Å. In the fourth Mg site, Mg is bonded in a single-bond geometry to six Mg and one C atom. The Mg–C bond length is 2.19 Å. Ce is bonded in a bent 150 degrees geometry to six Mg and two equivalent C atoms. Both Ce–C bond lengths are 2.38 Å. C is bonded to three Mg and two equivalent Ce atoms to form corner-sharing CCe2Mg3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg14C by Materials Project

Mg14CeC 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 corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.35 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.42 Å. In the third Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Ce, and one C atom. Both Mg–Mg bond lengths are 3.33 Å. There are one shorter (3.23 Å) and one longer (3.43 Å) Mg–Ce bond lengths. The Mg–C bond length is 2.39 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are a spread of Mg–Mg bond distances ranging from 2.92–3.15 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and one Ce atom. There are one shorter (3.22 Å) and one longer (3.43 Å) Mg–Mg bond lengths. The Mg–Ce bond length is 3.33 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 3.24 Å. The Mg–Ce bond length is 3.16 Å. In the seventh Mg site, Mg is bonded in a single-bond geometry to two equivalent Mg, two equivalent Ce, and one C atom. Both Mg–Ce bond lengths are 3.49 Å. The Mg–C bond length is 2.44 Å. Ce is bonded in a 2-coordinate geometry to fourteen Mg and two equivalent C atoms. Both Ce–C bond lengths are 3.08 Å. C is bonded in a 6-coordinate geometry to four Mg and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6Mg23C by Materials Project

Mg23Ce6C 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 1-coordinate geometry to ten Mg and three equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.45 Å. All Mg–Ce bond lengths are 3.78 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 twelve MgCe4Mg8 cuboctahedra, edges with two equivalent CCe6 octahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 2.93 Å. All Mg–Ce bond lengths are 3.73 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 to nine Mg and three equivalent Ce atoms to form MgCe3Mg9 cuboctahedra that share corners with twelve MgCe4Mg8 cuboctahedra, faces with twelve MgCe4Mg8 cuboctahedra, and a faceface with one CCe6 octahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Ce bond lengths are 3.47 Å. Ce is bonded in a single-bond geometry to twelve Mg and one C atom. The Ce–C bond length is 2.57 Å. C is bonded to six equivalent Ce atoms to form CCe6 octahedra that share edges with twelve equivalent MgCe4Mg8 cuboctahedra and faces with eight equivalent MgCe3Mg9 cuboctahedra.

36 MATERIALS SCIENCE↗