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DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the orthorhombic Amm2 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 six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. Both Mg–Mg bond lengths are 3.41 Å. There are a spread of Mg–Ce bond distances ranging from 3.49–3.59 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.35–3.62 Å. In the second Ce site, Ce is bonded to four equivalent Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe12 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe12 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.34–3.73 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe12 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe12 cuboctahedra. There are two shorter (3.41 Å) and four longer (3.59 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe12 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.41 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe12 cuboctahedra. Both Ce–Ce bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, and faces with twenty CeCe10Mg2 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.39 Å) Mg–Ce bond lengths. There are nine inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 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 six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are three shorter (3.37 Å) and one longer (3.38 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.38 Å. In the fourth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. In the fifth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. There are three shorter (3.37 Å) and two longer (3.38 Å) Ce–Ce bond lengths. In the sixth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.38 Å. In the seventh Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the eighth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe9Mg3 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. Both Ce–Mg bond lengths are 3.39 Å. There are a spread of Ce–Ce bond distances ranging from 3.32–3.40 Å. In the ninth Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with six equivalent MgCe12 cuboctahedra, corners with twelve CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Mg bond lengths are 3.37 Å. All Ce–Ce bond lengths are 3.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ce atoms to form MgCe12 cuboctahedra that share corners with eighteen equivalent CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe12 cuboctahedra, edges with twelve CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe12 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.40 Å) Mg–Ce bond lengths. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.28–3.46 Å. In the second Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form CeCe10Mg2 cuboctahedra that share corners with eighteen equivalent CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe12 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe12 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å. In the third Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with nine equivalent MgCe12 cuboctahedra, corners with nine equivalent CeCe9Mg3 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe12 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. All Ce–Ce bond lengths are 3.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 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 CeCe9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. All Mg–Ce bond lengths are 3.48 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with six equivalent MgCe6Mg6 cuboctahedra, and faces with fourteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.50 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with six equivalent MgCe6Mg6 cuboctahedra, corners with twelve equivalent CeCe12 cuboctahedra, edges with eighteen CeCe9Mg3 cuboctahedra, a faceface with one MgCe6Mg6 cuboctahedra, and faces with nineteen CeCe9Mg3 cuboctahedra. There are six shorter (3.20 Å) and three longer (3.45 Å) Ce–Ce bond lengths. In the third Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with eighteen CeCe12 cuboctahedra, and faces with twenty CeCe9Mg3 cuboctahedra. All Ce–Ce bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce5Mg by Materials Project

MgCe5 is beta-derived structured and crystallizes in the monoclinic Cm 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 six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with eighteen CeCe10Mg2 cuboctahedra, faces with two equivalent MgCe10Mg2 cuboctahedra, and faces with eighteen CeCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.32–3.49 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with six equivalent MgCe10Mg2 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.15–3.55 Å. In the second Ce site, Ce is bonded to three equivalent Mg and nine Ce atoms to form distorted CeCe9Mg3 cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with two equivalent MgCe10Mg2 cuboctahedra, edges with sixteen CeCe10Mg2 cuboctahedra, faces with five equivalent MgCe10Mg2 cuboctahedra, and faces with fifteen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.24–3.57 Å. In the third Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 2.89–3.54 Å. In the fourth Ce site, Ce is bonded to one Mg and eleven Ce atoms to form distorted CeCe11Mg cuboctahedra that share corners with eighteen CeCe10Mg2 cuboctahedra, edges with four equivalent MgCe10Mg2 cuboctahedra, edges with fourteen CeCe10Mg2 cuboctahedra, faces with four equivalent MgCe10Mg2 cuboctahedra, and faces with sixteen CeCe10Mg2 cuboctahedra. There are two shorter (3.24 Å) and two longer (3.43 Å) Ce–Ce bond lengths. In the fifth Ce site, Ce is bonded to two equivalent Mg and ten Ce atoms to form distorted CeCe10Mg2 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe10Mg2 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe10Mg2 cuboctahedra, faces with three equivalent MgCe10Mg2 cuboctahedra, and faces with seventeen CeCe10Mg2 cuboctahedra. Both Ce–Ce bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗