DOE OSTI2020
TiZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to twelve Zn atoms to form TiZn12 cuboctahedra that share corners with six equivalent TiZn12 cuboctahedra, corners with twelve ZnTi4Zn8 cuboctahedra, edges with eighteen ZnTi4Zn8 cuboctahedra, faces with eight equivalent TiZn12 cuboctahedra, and faces with twelve ZnTi4Zn8 cuboctahedra. There are six shorter (2.73 Å) and six longer (2.82 Å) Ti–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the second Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–2.85 Å. In the third Zn site, Zn is bonded to four equivalent Ti and eight Zn atoms to form ZnTi4Zn8 cuboctahedra that share corners with four equivalent TiZn12 cuboctahedra, corners with fourteen ZnTi4Zn8 cuboctahedra, edges with six equivalent TiZn12 cuboctahedra, edges with twelve ZnTi4Zn8 cuboctahedra, faces with four equivalent TiZn12 cuboctahedra, and faces with sixteen ZnTi4Zn8 cuboctahedra. There are one shorter (2.79 Å) and one longer (2.85 Å) Zn–Zn bond lengths.