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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeTh3 by Materials Project

Th3Ce is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent Ce atoms to form ThCe4Th8 cuboctahedra that share corners with twelve equivalent ThCe4Th8 cuboctahedra, edges with eight equivalent CeTh12 cuboctahedra, edges with sixteen equivalent ThCe4Th8 cuboctahedra, faces with four equivalent CeTh12 cuboctahedra, and faces with fourteen equivalent ThCe4Th8 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Ce bond lengths are 3.53 Å. Ce is bonded to twelve equivalent Th atoms to form CeTh12 cuboctahedra that share corners with twelve equivalent CeTh12 cuboctahedra, edges with twenty-four equivalent ThCe4Th8 cuboctahedra, faces with six equivalent CeTh12 cuboctahedra, and faces with twelve equivalent ThCe4Th8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Th by Materials Project

ThCe3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Ce atoms to form ThCe12 cuboctahedra that share corners with four equivalent ThCe12 cuboctahedra, corners with eight equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen equivalent CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are eight shorter (3.39 Å) and four longer (3.42 Å) Th–Ce bond lengths. There are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Th and eight Ce atoms to form CeCe8Th4 cuboctahedra that share corners with twelve equivalent CeCe8Th4 cuboctahedra, edges with eight equivalent ThCe12 cuboctahedra, edges with sixteen CeCe8Th4 cuboctahedra, faces with four equivalent ThCe12 cuboctahedra, and faces with fourteen CeCe8Th4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.42 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to four equivalent Th and eight equivalent Ce atoms to form CeCe8Th4 cuboctahedra that share corners with four equivalent CeCe8Th4 cuboctahedra, corners with eight equivalent ThCe12 cuboctahedra, edges with twenty-four CeCe8Th4 cuboctahedra, faces with six equivalent ThCe12 cuboctahedra, and faces with twelve CeCe8Th4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTh by Materials Project

ThCe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Ce atoms to form ThCe6Th6 cuboctahedra that share corners with twelve ThCe6Th6 cuboctahedra, edges with twelve ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent ThCe6Th6 cuboctahedra, and faces with twelve CeCe6Th6 cuboctahedra. All Th–Th bond lengths are 3.45 Å. All Th–Ce bond lengths are 3.46 Å. In the second Th site, Th is bonded to ten equivalent Th and six Ce atoms to form ThCe6Th10 cuboctahedra that share corners with ten CeCe6Th6 cuboctahedra, corners with twelve ThCe6Th6 cuboctahedra, edges with eight CeCe6Th6 cuboctahedra, edges with sixteen ThCe6Th6 cuboctahedra, faces with sixteen equivalent ThCe6Th10 cuboctahedra, and faces with eighteen CeCe6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.45–6.90 Å. All Th–Ce bond lengths are 3.46 Å. There are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with twelve CeCe6Th6 cuboctahedra, edges with twelve equivalent ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with twelve equivalent ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å. In the second Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Th bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.45 Å. In the third Ce site, Ce is bonded to six Th and six equivalent Ce atoms to form CeCe6Th6 cuboctahedra that share corners with five equivalent ThCe6Th10 cuboctahedra, corners with twelve CeCe6Th6 cuboctahedra, edges with ten ThCe6Th6 cuboctahedra, edges with twelve CeCe6Th6 cuboctahedra, faces with six equivalent CeCe6Th6 cuboctahedra, and faces with fifteen ThCe6Th6 cuboctahedra. All Ce–Ce bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗