MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with nine equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra.
MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Mg3Ti9 cuboctahedra, corners with nine equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with five equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 2.97 Å. All Mg(1)-Ti(2) bond lengths are 2.97 Å. All Mg(1)-Ti(1) bond lengths are 3.01 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Mg(1), two equivalent Ti(2), and six equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with eight equivalent Ti(1)Mg4Ti8 cuboctahedra. Both Ti(1)-Ti(2) bond lengths are 2.94 Å. There are two shorter (2.82 Å) and four longer (3.05 Å) Ti(1)-Ti(1) bond lengths. In the second Ti site, Ti(2) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with six equivalent Mg(1)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg4Ti8 cuboctahedra.