Materials Data on Tb3Th by Materials Project

Abstract

ThTb3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Tb atoms to form ThTb12 cuboctahedra that share corners with six equivalent ThTb12 cuboctahedra, corners with twelve equivalent TbTb8Th4 cuboctahedra, edges with eighteen equivalent TbTb8Th4 cuboctahedra, faces with eight equivalent ThTb12 cuboctahedra, and faces with twelve equivalent TbTb8Th4 cuboctahedra. There are six shorter (3.57 Å) and six longer (3.58 Å) Th–Tb bond lengths. Tb is bonded to four equivalent Th and eight equivalent Tb atoms to form TbTb8Th4 cuboctahedra that share corners with four equivalent ThTb12 cuboctahedra, corners with fourteen equivalent TbTb8Th4 cuboctahedra, edges with six equivalent ThTb12 cuboctahedra, edges with twelve equivalent TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with sixteen equivalent TbTb8Th4 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.56–3.59 Å.