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DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the orthorhombic Cmcm 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 CeCe6Mg6 cuboctahedra, edges with eight equivalent MgCe10Mg2 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.55 Å. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Mg and six Ce atoms to form distorted CeCe6Mg6 cuboctahedra that share corners with six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe6Mg6 cuboctahedra, edges with seven equivalent MgCe10Mg2 cuboctahedra, edges with eleven equivalent CeCe8Mg4 cuboctahedra, faces with six equivalent MgCe10Mg2 cuboctahedra, and faces with fourteen CeCe6Mg6 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.22–3.66 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 six equivalent MgCe10Mg2 cuboctahedra, corners with twelve CeCe8Mg4 cuboctahedra, edges with three equivalent MgCe10Mg2 cuboctahedra, edges with fifteen CeCe6Mg6 cuboctahedra, faces with eight equivalent MgCe10Mg2 cuboctahedra, and faces with twelve CeCe6Mg6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.40 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. In the third Mg site, Mg is bonded to three equivalent Mg and nine Ce atoms to form distorted MgCe9Mg3 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with six equivalent MgCe9Mg3 cuboctahedra, edges with twelve CeCe8Mg4 cuboctahedra, faces with four equivalent MgCe9Mg3 cuboctahedra, and faces with sixteen CeCe8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.34 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.41 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the second Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å. In the third Ce site, Ce is bonded to six Mg and six Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with six equivalent CeCe6Mg6 cuboctahedra, corners with twelve MgCe9Mg3 cuboctahedra, edges with eighteen CeCe8Mg4 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. All Ce–Ce bond lengths are 3.46 Å. In the fourth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. In the fifth Ce site, Ce is bonded to four Mg and eight Ce atoms to form distorted CeCe8Mg4 cuboctahedra that share corners with eighteen CeCe8Mg4 cuboctahedra, edges with eight MgCe9Mg3 cuboctahedra, edges with ten CeCe6Mg6 cuboctahedra, faces with eight MgCe9Mg3 cuboctahedra, and faces with twelve CeCe8Mg4 cuboctahedra. There are one shorter (3.37 Å) and two longer (3.41 Å) Ce–Mg bond lengths. There are a spread of Ce–Ce bond distances ranging from 3.04–3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Mg by Materials Project

MgCe2 is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with six equivalent CeCe12 cuboctahedra, corners with twelve equivalent MgCe6Mg6 cuboctahedra, edges with six equivalent MgCe6Mg6 cuboctahedra, edges with twelve CeCe9Mg3 cuboctahedra, faces with seven equivalent MgCe6Mg6 cuboctahedra, and faces with thirteen CeCe12 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. All Mg–Ce bond lengths are 3.52 Å. There are three 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 (3.14 Å) and six longer (3.51 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 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 3.14 Å. In the third Ce site, Ce is bonded to six equivalent Mg and six equivalent Ce atoms to form CeCe6Mg6 cuboctahedra that share corners with eighteen CeCe9Mg3 cuboctahedra, edges with six equivalent CeCe6Mg6 cuboctahedra, edges with twelve equivalent MgCe6Mg6 cuboctahedra, faces with eight CeCe9Mg3 cuboctahedra, and faces with twelve equivalent MgCe6Mg6 cuboctahedra. All Ce–Ce bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗