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.