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DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Ce atoms. There are eight shorter (3.26 Å) and six longer (3.76 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six equivalent Mg and eight equivalent Ce atoms. All Ce–Ce bond lengths are 3.26 Å. In the second Ce site, Ce is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Ce atoms to form MgCe12 cuboctahedra that share corners with twelve equivalent MgCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve equivalent CeCe8Mg4 cuboctahedra. All Mg–Ce bond lengths are 3.40 Å. Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with four equivalent MgCe12 cuboctahedra, corners with eight equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen equivalent CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are four shorter (3.36 Å) and eight longer (3.40 Å) Mg–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight equivalent Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with eight equivalent MgCe12 cuboctahedra, edges with twenty-four CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe12 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.40 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with twelve equivalent CeCe8Mg4 cuboctahedra, edges with eight equivalent MgCe12 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve equivalent CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. All Mg–Ce bond lengths are 3.46 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with two equivalent MgCe6Mg6 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.48 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe12 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. All Ce–Ce bond lengths are 3.19 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Mg by Materials Project

MgCe3 is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ce atoms to form MgCe10Mg2 cuboctahedra that share corners with four equivalent CeCe8Mg4 cuboctahedra, corners with fourteen equivalent MgCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe8Mg4 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.52 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form CeCe8Mg4 cuboctahedra that share corners with four equivalent MgCe10Mg2 cuboctahedra, corners with fourteen equivalent CeCe8Mg4 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.26–3.48 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe8Mg4 cuboctahedra. There are two shorter (3.26 Å) and four longer (3.43 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗