MgTi5 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Mg(1)Ti12 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(2)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Ti12 cuboctahedra, corners with nine equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with three equivalent Mg(1)Ti12 cuboctahedra, faces with five equivalent Ti(2)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra.
MgTi5 crystallizes in the hexagonal P-62m space group. Mg(1) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with two equivalent Mg(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra. All Mg(1)-Ti(1) bond lengths are 2.91 Å. All Mg(1)-Ti(2) bond lengths are 2.95 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Mg(1)Ti12 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with eight equivalent Ti(2)Mg3Ti9 cuboctahedra, faces with four equivalent Mg(1)Ti12 cuboctahedra, faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(2)Mg3Ti9 cuboctahedra. All Ti(1)-Ti(2) bond lengths are 2.92 Å. There are two shorter (2.94 Å) and four longer (2.96 Å) Ti(1)-Ti(1) bond lengths. In the second Ti site, Ti(2) is bonded to three equivalent Mg(1), three equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent Mg(1)Ti12 cuboctahedra, corners with nine equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg3Ti9 cuboctahedra, edges with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with three equivalent Mg(1)Ti12 cuboctahedra, faces with five equivalent Ti(2)Mg3Ti9 cuboctahedra, and faces with twelve equivalent Ti(1)Mg2Ti10 cuboctahedra. All Ti(2)-Ti(2) bond lengths are 2.95 Å.