Mg3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti4 cuboctahedra. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with twelve equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(2)Mg8Ti4 cuboctahedra. Ti(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with four equivalent Ti(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti4 cuboctahedra.
Mg3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to eight equivalent Mg(2) and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ti4 cuboctahedra, corners with eight equivalent Ti(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg12 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti4 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.10 Å. All Mg(1)-Ti(1) bond lengths are 3.11 Å. In the second Mg site, Mg(2) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with twelve equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, and faces with ten equivalent Mg(2)Mg8Ti4 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.11 Å. All Mg(2)-Ti(1) bond lengths are 3.10 Å. Ti(1) is bonded to four equivalent Mg(1) and eight equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with four equivalent Ti(1)Mg12 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with eight equivalent Ti(1)Mg12 cuboctahedra, edges with sixteen equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti4 cuboctahedra.