Materials Data on Tb3Th by Materials Project

Abstract

ThTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Tb atoms to form ThTb12 cuboctahedra that share corners with four equivalent ThTb12 cuboctahedra, corners with eight equivalent TbTb8Th4 cuboctahedra, edges with eight equivalent ThTb12 cuboctahedra, edges with sixteen equivalent TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with fourteen TbTb8Th4 cuboctahedra. There are eight shorter (3.56 Å) and four longer (3.59 Å) Th–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Th and eight Tb atoms to form TbTb8Th4 cuboctahedra that share corners with twelve equivalent TbTb8Th4 cuboctahedra, edges with eight equivalent ThTb12 cuboctahedra, edges with sixteen TbTb8Th4 cuboctahedra, faces with four equivalent ThTb12 cuboctahedra, and faces with fourteen TbTb8Th4 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.59 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Th and eight equivalent Tb atoms to form TbTb8Th4 cuboctahedra that share corners with four equivalent TbTb8Th4 cuboctahedra, corners with eight equivalent ThTb12 cuboctahedra, edges with twenty-four TbTb8Th4 cuboctahedra, faces with six equivalent ThTb12 cuboctahedra, and faces with twelve TbTb8Th4 cuboctahedra.