MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(1), four equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(3), and three equivalent Ti(2) atoms to form MgMg5Ti7 cuboctahedra that share corners with four equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg5Ti7 cuboctahedra, and faces with seven equivalent Ti(2)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), one Ti(1), one Ti(3), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with eight equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with eight equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with eight equivalent Ti(2)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), four equivalent Mg(2), one Ti(2), two equivalent Ti(1), and two equivalent Ti(3) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg7Ti5 cuboctahedra, corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with five equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with seven equivalent Mg(1)Mg5Ti7 cuboctahedra. In the third Ti site, Ti(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with eight equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with eight equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with eight equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra.
MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(1), four equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(3), and three equivalent Ti(2) atoms to form MgMg5Ti7 cuboctahedra that share corners with four equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg5Ti7 cuboctahedra, and faces with seven equivalent Ti(2)Mg7Ti5 cuboctahedra. The Mg(1)-Mg(1) bond length is 2.97 Å. There are a spread of Mg(1)-Mg(2) bond distances ranging from 3.01-3.11 Å. There is one shorter (3.02 Å) and one longer (3.08 Å) Mg(1)-Ti(1) bond length. Both Mg(1)-Ti(3) bond lengths are 3.02 Å. There are two shorter (3.05 Å) and one longer (3.37 Å) Mg(1)-Ti(2) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), one Ti(1), one Ti(3), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with two equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.05 Å. The Mg(2)-Ti(1) bond length is 3.07 Å. The Mg(2)-Ti(3) bond length is 3.08 Å. There are a spread of Mg(2)-Ti(2) bond distances ranging from 3.11-3.21 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with eight equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with eight equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with eight equivalent Ti(2)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra. Both Ti(1)-Ti(3) bond lengths are 2.93 Å. All Ti(1)-Ti(2) bond lengths are 2.85 Å. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), four equivalent Mg(2), one Ti(2), two equivalent Ti(1), and two equivalent Ti(3) atoms to form distorted TiMg7Ti5 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(3)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg7Ti5 cuboctahedra, corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with five equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with seven equivalent Mg(1)Mg5Ti7 cuboctahedra. The Ti(2)-Ti(2) bond length is 2.58 Å. There is one shorter (2.76 Å) and one longer (3.16 Å) Ti(2)-Ti(3) bond length. In the third Ti site, Ti(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with eight equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with eight equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg7Ti5 cuboctahedra, edges with eight equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra.