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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeMg3 by Materials Project

Mg3Ce is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms. All Mg–Mg bond lengths are 3.20 Å. All Mg–Ce bond lengths are 3.20 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Ce atoms. All Mg–Ce bond lengths are 3.69 Å. Ce is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg3 by Materials Project

Mg3Ce crystallizes in the orthorhombic Imm2 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 six Mg and four equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.37 Å) Mg–Mg bond lengths. There are two shorter (3.38 Å) and two longer (3.42 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and three equivalent Ce atoms. There are two shorter (3.18 Å) and four longer (3.40 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and two longer (3.48 Å) Mg–Ce bond lengths. Ce is bonded to ten Mg and two equivalent Ce atoms to form a mixture of face, edge, and corner-sharing CeCe2Mg10 cuboctahedra. Both Ce–Ce bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg3 by Materials Project

Mg3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with twelve equivalent MgCe4Mg8 cuboctahedra, edges with eight equivalent CeMg12 cuboctahedra, edges with sixteen equivalent MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with fourteen equivalent MgCe4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.38 Å. All Mg–Ce bond lengths are 3.38 Å. Ce is bonded to twelve equivalent Mg atoms to form CeMg12 cuboctahedra that share corners with twelve equivalent CeMg12 cuboctahedra, edges with twenty-four equivalent MgCe4Mg8 cuboctahedra, faces with six equivalent CeMg12 cuboctahedra, and faces with twelve equivalent MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg3 by Materials Project

Mg3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.47 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. In the second Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form distorted MgCe4Mg8 cuboctahedra that share corners with four equivalent CeMg12 cuboctahedra, corners with fourteen MgCe4Mg8 cuboctahedra, edges with six equivalent CeMg12 cuboctahedra, edges with twelve MgCe4Mg8 cuboctahedra, faces with four equivalent CeMg12 cuboctahedra, and faces with sixteen MgCe4Mg8 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å. There are two shorter (3.28 Å) and two longer (3.41 Å) Mg–Ce bond lengths. Ce is bonded to twelve Mg atoms to form CeMg12 cuboctahedra that share corners with six equivalent CeMg12 cuboctahedra, corners with twelve MgCe4Mg8 cuboctahedra, edges with eighteen MgCe4Mg8 cuboctahedra, faces with eight equivalent CeMg12 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗