Materials Data on Lu3Th by Materials Project

Abstract

ThLu3 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 Lu atoms to form ThLu6Th6 cuboctahedra that share corners with six equivalent ThLu6Th6 cuboctahedra, corners with twelve equivalent LuLu12 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve equivalent LuLu9Th3 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Th–Th bond lengths are 3.54 Å. All Th–Lu bond lengths are 3.52 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Lu atoms to form LuLu12 cuboctahedra that share corners with six equivalent LuLu12 cuboctahedra, corners with twelve equivalent ThLu6Th6 cuboctahedra, edges with eighteen LuLu12 cuboctahedra, faces with two equivalent ThLu6Th6 cuboctahedra, and faces with eighteen LuLu12 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.54 Å) Lu–Lu bond lengths. In the second Lu site, Lu is bonded to three equivalent Th and nine Lu atoms to form LuLu9Th3 cuboctahedra that share corners with eighteen equivalent LuLu9Th3 cuboctahedra, edges with six equivalent ThLu6Th6 cuboctahedra, edges with twelve LuLu12 cuboctahedra, faces with six equivalent ThLu6Th6 cuboctahedra, and faces with fourteen LuLu12 cuboctahedra. All Lu–Lu bond lengths are 3.54 Å.