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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErTh by Materials Project

ThEr is alpha La-derived structured and 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 Er atoms to form ThEr6Th6 cuboctahedra that share corners with twelve ThEr6Th6 cuboctahedra, edges with twelve ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with twelve ErEr6Th6 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Er bond lengths are 3.53 Å. In the second Th site, Th is bonded to ten equivalent Th and six Er atoms to form ThEr6Th10 cuboctahedra that share corners with ten ErEr6Th6 cuboctahedra, corners with twelve ThEr6Th6 cuboctahedra, edges with eight ErEr6Th6 cuboctahedra, edges with sixteen ThEr6Th6 cuboctahedra, faces with sixteen equivalent ThEr6Th10 cuboctahedra, and faces with eighteen ErEr6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.54–7.08 Å. All Th–Er bond lengths are 3.53 Å. There are three inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with twelve ErEr6Th6 cuboctahedra, edges with twelve equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with twelve equivalent ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å. In the second Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Th bond lengths are 3.53 Å. All Er–Er bond lengths are 3.54 Å. In the third Er site, Er is bonded to six Th and six equivalent Er atoms to form ErEr6Th6 cuboctahedra that share corners with five equivalent ThEr6Th10 cuboctahedra, corners with twelve ErEr6Th6 cuboctahedra, edges with ten ThEr6Th6 cuboctahedra, edges with twelve ErEr6Th6 cuboctahedra, faces with six equivalent ErEr6Th6 cuboctahedra, and faces with fifteen ThEr6Th6 cuboctahedra. All Er–Er bond lengths are 3.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Th by Materials Project

ThEr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Er atoms to form ThEr6Th6 cuboctahedra that share corners with six equivalent ThEr6Th6 cuboctahedra, corners with twelve equivalent ErEr12 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve equivalent ErEr9Th3 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Th–Th bond lengths are 3.53 Å. All Th–Er bond lengths are 3.56 Å. There are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Er atoms to form ErEr12 cuboctahedra that share corners with six equivalent ErEr12 cuboctahedra, corners with twelve equivalent ThEr6Th6 cuboctahedra, edges with eighteen ErEr12 cuboctahedra, faces with two equivalent ThEr6Th6 cuboctahedra, and faces with eighteen ErEr12 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.53 Å) Er–Er bond lengths. In the second Er site, Er is bonded to three equivalent Th and nine Er atoms to form ErEr9Th3 cuboctahedra that share corners with eighteen equivalent ErEr9Th3 cuboctahedra, edges with six equivalent ThEr6Th6 cuboctahedra, edges with twelve ErEr12 cuboctahedra, faces with six equivalent ThEr6Th6 cuboctahedra, and faces with fourteen ErEr12 cuboctahedra. All Er–Er bond lengths are 3.53 Å.

36 MATERIALS SCIENCE↗