MgTi crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(3), three equivalent Mg(2), two equivalent Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with four equivalent Ti(3)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Ti(1), and four equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with five equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with nine equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(2)Mg5Ti7 cuboctahedra,  a faceface with one Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Ti(3)Mg9Ti3 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form MgMg4Ti8 cuboctahedra that share corners with nine equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with nine equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(3)Mg9Ti3 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), two equivalent Mg(3), three equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with five equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with nine equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with six equivalent Ti(3)Mg9Ti3 cuboctahedra,  a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(3)Mg9Ti3 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with six equivalent Ti(2)Mg5Ti7 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), three equivalent Mg(3), one Ti(3), two equivalent Ti(2), and four equivalent Ti(1) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with four equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with five equivalent Ti(3)Mg9Ti3 cuboctahedra, corners with nine equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(2)Mg7Ti5 cuboctahedra,  a faceface with one Ti(3)Mg9Ti3 cuboctahedra, faces with two equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), three equivalent Mg(3), four equivalent Mg(2), one Ti(2), and two equivalent Ti(3) atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with four equivalent Ti(3)Mg9Ti3 cuboctahedra, corners with five equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with nine equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(1)Mg6Ti6 cuboctahedra,  a faceface with one Ti(2)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(3)Mg9Ti3 cuboctahedra, and faces with six equivalent Mg(2)Mg7Ti5 cuboctahedra.
MgTi crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(3), three equivalent Mg(2), two equivalent Ti(2), two equivalent Ti(3), and three equivalent Ti(1) atoms to form distorted MgMg5Ti7 cuboctahedra that share corners with nine equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with nine equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with four equivalent Ti(3)Mg9Ti3 cuboctahedra. Both Mg(1)-Mg(3) bond lengths are 3.06 Å. There are a spread of Mg(1)-Mg(2) bond distances ranging from 2.99-3.18 Å. Both Mg(1)-Ti(2) bond lengths are 3.00 Å. Both Mg(1)-Ti(3) bond lengths are 3.04 Å. There are a spread of Mg(1)-Ti(1) bond distances ranging from 2.96-3.14 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Ti(1), and four equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with four equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with five equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with nine equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(2)Mg5Ti7 cuboctahedra,  a faceface with one Ti(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with six equivalent Ti(3)Mg9Ti3 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.00 Å. Both Mg(2)-Mg(3) bond lengths are 3.02 Å. The Mg(2)-Ti(1) bond length is 3.28 Å. There are two shorter (2.99 Å) and two longer (3.01 Å) Mg(2)-Ti(3) bond lengths. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), three equivalent Ti(2), and three equivalent Ti(3) atoms to form MgMg4Ti8 cuboctahedra that share corners with nine equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with nine equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(3)Mg9Ti3 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(2)Mg7Ti5 cuboctahedra, and faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra. Both Mg(3)-Ti(1) bond lengths are 3.06 Å. There is one shorter (2.99 Å) and two longer (3.02 Å) Mg(3)-Ti(2) bond lengths. There are a spread of Mg(3)-Ti(3) bond distances ranging from 2.99-3.16 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), two equivalent Mg(3), three equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra, corners with five equivalent Mg(2)Mg7Ti5 cuboctahedra, corners with nine equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with six equivalent Ti(3)Mg9Ti3 cuboctahedra,  a faceface with one Mg(2)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(3)Mg9Ti3 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(1)Mg6Ti6 cuboctahedra, and faces with six equivalent Ti(2)Mg5Ti7 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.86 Å. There are two shorter (2.91 Å) and two longer (3.01 Å) Ti(1)-Ti(2) bond lengths. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), three equivalent Mg(3), one Ti(3), two equivalent Ti(2), and four equivalent Ti(1) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with four equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with five equivalent Ti(3)Mg9Ti3 cuboctahedra, corners with nine equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(2)Mg7Ti5 cuboctahedra,  a faceface with one Ti(3)Mg9Ti3 cuboctahedra, faces with two equivalent Mg(2)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra. The Ti(2)-Ti(3) bond length is 3.24 Å. Both Ti(2)-Ti(2) bond lengths are 2.93 Å. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), three equivalent Mg(3), four equivalent Mg(2), one Ti(2), and two equivalent Ti(3) atoms to form distorted TiMg9Ti3 cuboctahedra that share corners with four equivalent Ti(3)Mg9Ti3 cuboctahedra, corners with five equivalent Ti(2)Mg5Ti7 cuboctahedra, corners with nine equivalent Mg(3)Mg4Ti8 cuboctahedra, edges with two equivalent Mg(2)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(3)Mg9Ti3 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(1)Mg6Ti6 cuboctahedra,  a faceface with one Ti(2)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg4Ti8 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(3)Mg9Ti3 cuboctahedra, and faces with six equivalent Mg(2)Mg7Ti5 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 2.96 Å.