MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and three equivalent Ti(3) atoms to form MgMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with three equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with three equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, and faces with five equivalent Ti(3)Mg7Ti5 cuboctahedra. In the second Mg site, Mg(2) is bonded to one Mg(1), two equivalent Mg(2), three equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with three equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(3)Mg7Ti5 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), three equivalent Mg(2), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with two equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(2)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(3), and three equivalent Ti(2) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra, and faces with five equivalent Ti(2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Ti(3), two equivalent Ti(2), and three equivalent Ti(1) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(3)Mg7Ti5 cuboctahedra, and faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra. In the third Ti site, Ti(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Ti(2), two equivalent Ti(1), and two equivalent Ti(3) atoms to form TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with five equivalent Mg(1)Mg5Ti7 cuboctahedra.
MgTi is beta-derived structured and crystallizes in the monoclinic Cm space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and three equivalent Ti(3) atoms to form MgMg5Ti7 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with three equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with three equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, and faces with five equivalent Ti(3)Mg7Ti5 cuboctahedra. The Mg(1)-Mg(2) bond length is 3.12 Å. Both Mg(1)-Mg(1) bond lengths are 2.97 Å. Both Mg(1)-Mg(3) bond lengths are 3.10 Å. Both Mg(1)-Ti(1) bond lengths are 3.01 Å. Both Mg(1)-Ti(2) bond lengths are 3.02 Å. There are two shorter (3.04 Å) and one longer (3.05 Å) Mg(1)-Ti(3) bond length. In the second Mg site, Mg(2) is bonded to one Mg(1), two equivalent Mg(2), three equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with three equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(1)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(3)Mg7Ti5 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 2.97 Å. There is one shorter (2.99 Å) and two longer (3.12 Å) Mg(2)-Mg(3) bond lengths. Both Mg(2)-Ti(1) bond lengths are 3.13 Å. Both Mg(2)-Ti(2) bond lengths are 3.09 Å. Both Mg(2)-Ti(3) bond lengths are 3.18 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(3), three equivalent Mg(2), one Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form distorted MgMg7Ti5 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with two equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(1)Mg5Ti7 cuboctahedra, and faces with five equivalent Mg(2)Mg6Ti6 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 2.97 Å. The Mg(3)-Ti(1) bond length is 3.04 Å. Both Mg(3)-Ti(2) bond lengths are 2.97 Å. Both Mg(3)-Ti(3) bond lengths are 3.13 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(3), and three equivalent Ti(2) atoms to form distorted TiMg5Ti7 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with four equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with two equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with four equivalent Mg(3)Mg7Ti5 cuboctahedra, and faces with five equivalent Ti(2)Mg6Ti6 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.97 Å. Both Ti(1)-Ti(3) bond lengths are 2.78 Å. There are two shorter (2.82 Å) and one longer (3.34 Å) Ti(1)-Ti(2) bond length. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), one Ti(3), two equivalent Ti(2), and three equivalent Ti(1) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg5Ti7 cuboctahedra, corners with six equivalent Mg(3)Mg7Ti5 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(3)Mg7Ti5 cuboctahedra, edges with four equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(1)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with four equivalent Ti(3)Mg7Ti5 cuboctahedra, and faces with five equivalent Ti(1)Mg5Ti7 cuboctahedra. The Ti(2)-Ti(3) bond length is 2.75 Å. Both Ti(2)-Ti(2) bond lengths are 2.97 Å. In the third Ti site, Ti(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), three equivalent Mg(1), one Ti(2), two equivalent Ti(1), and two equivalent Ti(3) atoms to form TiMg7Ti5 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg5Ti7 cuboctahedra, corners with six equivalent Ti(3)Mg7Ti5 cuboctahedra, edges with two equivalent Mg(1)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg5Ti7 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with two equivalent Ti(3)Mg7Ti5 cuboctahedra, faces with three equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with three equivalent Mg(3)Mg7Ti5 cuboctahedra, faces with three equivalent Ti(1)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with five equivalent Mg(1)Mg5Ti7 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 2.97 Å.