MgTi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to three equivalent Mg(1), four equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with five equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg5Ti7 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to five equivalent Mg(1), three equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with five equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Ti(1), and four equivalent Ti(2) atoms.
MgTi2 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to three equivalent Mg(1), four equivalent Ti(2), and five equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with five equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg5Ti7 cuboctahedra. There is one shorter (2.89 Å) and two longer (2.93 Å) Mg(1)-Mg(1) bond lengths. There are two shorter (3.00 Å) and two longer (3.06 Å) Mg(1)-Ti(2) bond lengths. There are a spread of Mg(1)-Ti(1) bond distances ranging from 3.00-3.18 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to five equivalent Mg(1), three equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with five equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra. There is one shorter (2.80 Å) and two longer (2.85 Å) Ti(1)-Ti(2) bond lengths. There are two shorter (2.83 Å) and two longer (2.93 Å) Ti(1)-Ti(1) bond lengths. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to four equivalent Mg(1), three equivalent Ti(1), and four equivalent Ti(2) atoms. There are two shorter (2.80 Å) and two longer (2.93 Å) Ti(2)-Ti(2) bond lengths.