MgTi crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with two equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with two equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(2)Mg7Ti5 cuboctahedra,  a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra. In the second Mg site, Mg(2) is bonded to one Mg(1), two equivalent Mg(2), four equivalent Mg(3), one Ti(1), one Ti(3), and three equivalent Ti(2) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Mg(1)Mg4Ti8 cuboctahedra,  a faceface with one Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra. In the third Mg site, Mg(3) is bonded to one Mg(1), two equivalent Mg(3), four equivalent Mg(2), one Ti(1), one Ti(2), and three equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with two equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Ti(1)Mg4Ti8 cuboctahedra,  a faceface with one Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(3)Mg7Ti5 cuboctahedra,  a faceface with one Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with six equivalent Mg(1)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Mg(3), three equivalent Mg(1), three equivalent Mg(2), one Ti(3), and three equivalent Ti(1) atoms. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to one Mg(2), three equivalent Mg(1), three equivalent Mg(3), one Ti(2), and three equivalent Ti(1) atoms.
MgTi crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with two equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with two equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(2)Mg7Ti5 cuboctahedra,  a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra. The Mg(1)-Mg(2) bond length is 3.04 Å. The Mg(1)-Mg(3) bond length is 3.06 Å. Both Mg(1)-Mg(1) bond lengths are 3.00 Å. There is one shorter (3.11 Å) and one longer (3.12 Å) Mg(1)-Ti(1) bond length. There is one shorter (3.01 Å) and two longer (3.04 Å) Mg(1)-Ti(2) bond lengths. All Mg(1)-Ti(3) bond lengths are 3.06 Å. In the second Mg site, Mg(2) is bonded to one Mg(1), two equivalent Mg(2), four equivalent Mg(3), one Ti(1), one Ti(3), and three equivalent Ti(2) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Mg(1)Mg4Ti8 cuboctahedra,  a faceface with one Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 2.99 Å. There are a spread of Mg(2)-Mg(3) bond distances ranging from 3.02-3.17 Å. The Mg(2)-Ti(1) bond length is 3.10 Å. The Mg(2)-Ti(3) bond length is 3.17 Å. There are two shorter (3.08 Å) and one longer (3.20 Å) Mg(2)-Ti(2) bond length. In the third Mg site, Mg(3) is bonded to one Mg(1), two equivalent Mg(3), four equivalent Mg(2), one Ti(1), one Ti(2), and three equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with two equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with two equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with seven equivalent Ti(1)Mg4Ti8 cuboctahedra,  a faceface with one Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.03 Å. The Mg(3)-Ti(1) bond length is 3.13 Å. The Mg(3)-Ti(2) bond length is 3.33 Å. There are two shorter (3.07 Å) and one longer (3.34 Å) Mg(3)-Ti(3) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), one Mg(3), two equivalent Mg(1), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form TiMg4Ti8 cuboctahedra that share corners with two equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with two equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with seven equivalent Mg(3)Mg7Ti5 cuboctahedra,  a faceface with one Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, and faces with six equivalent Mg(1)Mg4Ti8 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.87 Å. There is one shorter (2.72 Å) and two longer (2.88 Å) Ti(1)-Ti(2) bond lengths. There is one shorter (2.75 Å) and two longer (2.87 Å) Ti(1)-Ti(3) bond lengths. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to one Mg(3), three equivalent Mg(1), three equivalent Mg(2), one Ti(3), and three equivalent Ti(1) atoms. The Ti(2)-Ti(3) bond length is 2.73 Å. In the third Ti site, Ti(3) is bonded in a 11-coordinate geometry to one Mg(2), three equivalent Mg(1), three equivalent Mg(3), one Ti(2), and three equivalent Ti(1) atoms.