Mg5Ti crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Ti3 cuboctahedra, corners with nine equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with three equivalent Ti(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra.
Mg5Ti crystallizes in the hexagonal P-62m space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with eighteen equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with four equivalent Ti(1)Mg12 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.12 Å. There are two shorter (3.13 Å) and four longer (3.18 Å) Mg(1)-Mg(1) bond lengths. Both Mg(1)-Ti(1) bond lengths are 3.10 Å. In the second Mg site, Mg(2) is bonded to three equivalent Mg(2), six equivalent Mg(1), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with nine equivalent Mg(2)Mg9Ti3 cuboctahedra, corners with nine equivalent Ti(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with three equivalent Ti(1)Mg12 cuboctahedra, faces with five equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra. All Mg(2)-Mg(2) bond lengths are 3.17 Å. All Mg(2)-Ti(1) bond lengths are 3.17 Å. Ti(1) is bonded to six equivalent Mg(1) and six equivalent Mg(2) atoms to form TiMg12 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg12 cuboctahedra, edges with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg9Ti3 cuboctahedra, and faces with twelve equivalent Mg(1)Mg10Ti2 cuboctahedra.