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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeSm3 by Materials Project

Sm3Ce is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Ce atoms to form SmCe4Sm8 cuboctahedra that share corners with four equivalent CeSm12 cuboctahedra, corners with fourteen equivalent SmCe4Sm8 cuboctahedra, edges with six equivalent CeSm12 cuboctahedra, edges with twelve equivalent SmCe4Sm8 cuboctahedra, faces with four equivalent CeSm12 cuboctahedra, and faces with sixteen equivalent SmCe4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.59–3.61 Å. There are two shorter (3.59 Å) and two longer (3.60 Å) Sm–Ce bond lengths. Ce is bonded to twelve equivalent Sm atoms to form CeSm12 cuboctahedra that share corners with six equivalent CeSm12 cuboctahedra, corners with twelve equivalent SmCe4Sm8 cuboctahedra, edges with eighteen equivalent SmCe4Sm8 cuboctahedra, faces with eight equivalent CeSm12 cuboctahedra, and faces with twelve equivalent SmCe4Sm8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sm by Materials Project

SmCe3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Ce atoms to form SmCe12 cuboctahedra that share corners with four equivalent SmCe12 cuboctahedra, corners with eight equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen equivalent CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and eight longer (3.45 Å) Sm–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Sm and eight Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with twelve equivalent CeCe8Sm4 cuboctahedra, edges with eight equivalent SmCe12 cuboctahedra, edges with sixteen CeCe8Sm4 cuboctahedra, faces with four equivalent SmCe12 cuboctahedra, and faces with fourteen CeCe8Sm4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.45 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Sm and eight equivalent Ce atoms to form CeCe8Sm4 cuboctahedra that share corners with four equivalent CeCe8Sm4 cuboctahedra, corners with eight equivalent SmCe12 cuboctahedra, edges with twenty-four CeCe8Sm4 cuboctahedra, faces with six equivalent SmCe12 cuboctahedra, and faces with twelve CeCe8Sm4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Sm by Materials Project

SmCe4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with six equivalent SmCe6Sm6 cuboctahedra, corners with six CeCe12 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe9Sm3 cuboctahedra. All Sm–Sm bond lengths are 3.39 Å. All Sm–Ce bond lengths are 3.51 Å. There are six inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Sm and nine Ce atoms to form CeCe9Sm3 cuboctahedra that share corners with twelve CeCe9Sm3 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with eighteen CeCe9Sm3 cuboctahedra, faces with six equivalent SmCe6Sm6 cuboctahedra, and faces with twelve CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 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 three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.35 Å) and six longer (3.39 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 three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths. In the fourth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the fifth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are a spread of Ce–Ce bond distances ranging from 3.32–3.39 Å. In the sixth Ce site, Ce is bonded to twelve Ce atoms to form CeCe12 cuboctahedra that share corners with three equivalent SmCe6Sm6 cuboctahedra, corners with nine CeCe9Sm3 cuboctahedra, edges with three equivalent SmCe6Sm6 cuboctahedra, edges with twenty-one CeCe9Sm3 cuboctahedra, and faces with eighteen CeCe9Sm3 cuboctahedra. There are three shorter (3.32 Å) and six longer (3.39 Å) Ce–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSm by Materials Project

SmCe is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Ce atoms to form SmCe6Sm6 cuboctahedra that share corners with eighteen equivalent SmCe6Sm6 cuboctahedra, edges with six equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with eight equivalent SmCe6Sm6 cuboctahedra, and faces with twelve equivalent CeCe6Sm6 cuboctahedra. All Sm–Sm bond lengths are 3.51 Å. All Sm–Ce bond lengths are 3.56 Å. Ce is bonded to six equivalent Sm and six equivalent Ce atoms to form CeCe6Sm6 cuboctahedra that share corners with twelve equivalent CeCe6Sm6 cuboctahedra, edges with twelve equivalent SmCe6Sm6 cuboctahedra, edges with twelve equivalent CeCe6Sm6 cuboctahedra, faces with six equivalent CeCe6Sm6 cuboctahedra, and faces with twelve equivalent SmCe6Sm6 cuboctahedra. All Ce–Ce bond lengths are 3.51 Å.

36 MATERIALS SCIENCE↗