Ti3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Zn(1) atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8Zn4 cuboctahedra, edges with eight equivalent Ti(1)Ti8Zn4 cuboctahedra, edges with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8Zn4 cuboctahedra. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent Zn(1) atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Zn4 cuboctahedra, faces with four equivalent Ti(2)Ti8Zn4 cuboctahedra, faces with six equivalent Zn(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Zn4 cuboctahedra. Zn(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form ZnTi12 cuboctahedra that share corners with four equivalent Zn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8Zn4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Zn4 cuboctahedra.
Ti3Zn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent Zn(1) atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8Zn4 cuboctahedra, edges with eight equivalent Ti(1)Ti8Zn4 cuboctahedra, edges with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8Zn4 cuboctahedra. All Ti(1)-Ti(1) bond lengths are 2.78 Å. All Ti(1)-Ti(2) bond lengths are 2.87 Å. All Ti(1)-Zn(1) bond lengths are 2.87 Å. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent Zn(1) atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent Ti(2)Ti8Zn4 cuboctahedra, corners with eight equivalent Zn(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Zn4 cuboctahedra, faces with four equivalent Ti(2)Ti8Zn4 cuboctahedra, faces with six equivalent Zn(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Zn4 cuboctahedra. All Ti(2)-Zn(1) bond lengths are 2.78 Å. Zn(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form ZnTi12 cuboctahedra that share corners with four equivalent Zn(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8Zn4 cuboctahedra, edges with eight equivalent Zn(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8Zn4 cuboctahedra, faces with four equivalent Zn(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8Zn4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8Zn4 cuboctahedra.