Materials Data on Th3Zn by Materials Project

Abstract

Th3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to eight Th and four equivalent Zn atoms to form ThTh8Zn4 cuboctahedra that share corners with twelve equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.46 Å) Th–Th bond lengths. All Th–Zn bond lengths are 3.46 Å. In the second Th site, Th is bonded to eight equivalent Th and four equivalent Zn atoms to form distorted ThTh8Zn4 cuboctahedra that share corners with four equivalent ThTh8Zn4 cuboctahedra, corners with eight equivalent ZnTh12 cuboctahedra, edges with twenty-four ThTh8Zn4 cuboctahedra, faces with six equivalent ZnTh12 cuboctahedra, and faces with twelve ThTh8Zn4 cuboctahedra. All Th–Zn bond lengths are 3.39 Å. Zn is bonded to twelve Th atoms to form ZnTh12 cuboctahedra that share corners with four equivalent ZnTh12 cuboctahedra, corners with eight equivalent ThTh8Zn4 cuboctahedra, edges with eight equivalent ZnTh12 cuboctahedra, edges with sixteen equivalent ThTh8Zn4 cuboctahedra, faces with four equivalent ZnTh12 cuboctahedra, and faces with fourteen ThTh8Zn4 cuboctahedra.