Materials Data on LuTh by Materials Project

Abstract

ThLu 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 Lu atoms to form ThLu6Th6 cuboctahedra that share corners with twelve ThLu6Th6 cuboctahedra, edges with twelve ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with twelve LuLu6Th6 cuboctahedra. All Th–Th bond lengths are 3.52 Å. All Th–Lu bond lengths are 3.50 Å. In the second Th site, Th is bonded to ten equivalent Th and six Lu atoms to form ThLu6Th10 cuboctahedra that share corners with ten LuLu6Th6 cuboctahedra, corners with twelve ThLu6Th6 cuboctahedra, edges with eight LuLu6Th6 cuboctahedra, edges with sixteen ThLu6Th6 cuboctahedra, faces with sixteen equivalent ThLu6Th10 cuboctahedra, and faces with eighteen LuLu6Th6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.52–7.04 Å. All Th–Lu bond lengths are 3.50 Å. There are three inequivalent Lu sites. In the first Lu site, Lu is bonded to six equivalent Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with twelve LuLu6Th6 cuboctahedra, edges with twelve equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with twelve equivalent ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å. In the second Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Th bond lengths are 3.50 Å. All Lu–Lu bond lengths are 3.52 Å. In the third Lu site, Lu is bonded to six Th and six equivalent Lu atoms to form LuLu6Th6 cuboctahedra that share corners with five equivalent ThLu6Th10 cuboctahedra, corners with twelve LuLu6Th6 cuboctahedra, edges with ten ThLu6Th6 cuboctahedra, edges with twelve LuLu6Th6 cuboctahedra, faces with six equivalent LuLu6Th6 cuboctahedra, and faces with fifteen ThLu6Th6 cuboctahedra. All Lu–Lu bond lengths are 3.52 Å.