MgTi5 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with two Ti(2,2)Ti12 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) 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 six equivalent Ti(3)Ti12 cuboctahedra, corners with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Ti12 cuboctahedra,  a faceface with one Ti(3)Ti12 cuboctahedra, faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with six equivalent Ti(2)Ti12 cuboctahedra, and faces with seven equivalent Ti(1)Mg3Ti9 cuboctahedra. In the second Ti site, Ti(2) is bonded to three equivalent Ti(1), three equivalent Ti(3), and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(2)Ti12 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra;  a faceface with one Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with seven Ti(2,2)Ti12 cuboctahedra. In the third Ti site, Ti(3) is bonded to six Ti(2,2) and six equivalent Ti(3) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(3)Ti12 cuboctahedra; corners with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra; edges with twelve Ti(2,2)Ti12 cuboctahedra; faces with two equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with twelve Ti(2,2)Ti12 cuboctahedra. In the fourth Ti site, Ti(2) is bonded to three equivalent Ti(1), three equivalent Ti(3), and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(2)Ti12 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra;  a faceface with one Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with seven Ti(2,2)Ti12 cuboctahedra.
MgTi5 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. Mg(1) is bonded to six equivalent Mg(1) and six equivalent Ti(1) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with two Ti(2,2)Ti12 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra. All Mg(1)-Mg(1) bond lengths are 2.96 Å. All Mg(1)-Ti(1) bond lengths are 3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti(1) 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 six equivalent Ti(3)Ti12 cuboctahedra, corners with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Ti12 cuboctahedra,  a faceface with one Ti(3)Ti12 cuboctahedra, faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with six equivalent Ti(2)Ti12 cuboctahedra, and faces with seven equivalent Ti(1)Mg3Ti9 cuboctahedra. All Ti(1)-Ti(2) bond lengths are 2.82 Å. All Ti(1)-Ti(1) bond lengths are 2.96 Å. In the second Ti site, Ti(2) is bonded to three equivalent Ti(1), three equivalent Ti(3), and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(2)Ti12 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra;  a faceface with one Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with seven Ti(2,2)Ti12 cuboctahedra. All Ti(2)-Ti(3) bond lengths are 2.90 Å. All Ti(2)-Ti(2) bond lengths are 2.96 Å. In the third Ti site, Ti(3) is bonded to six Ti(2,2) and six equivalent Ti(3) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(3)Ti12 cuboctahedra; corners with twelve equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra; edges with twelve Ti(2,2)Ti12 cuboctahedra; faces with two equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with twelve Ti(2,2)Ti12 cuboctahedra. All Ti(3)-Ti(2) bond lengths are 2.90 Å. All Ti(3)-Ti(3) bond lengths are 2.96 Å. In the fourth Ti site, Ti(2) is bonded to three equivalent Ti(1), three equivalent Ti(3), and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Ti12 cuboctahedra; edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra; edges with six equivalent Ti(2)Ti12 cuboctahedra; edges with six equivalent Ti(3)Ti12 cuboctahedra;  a faceface with one Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg3Ti9 cuboctahedra; faces with six equivalent Ti(3)Ti12 cuboctahedra; and faces with seven Ti(2,2)Ti12 cuboctahedra. All Ti(2)-Ti(1) bond lengths are 2.82 Å. All Ti(2)-Ti(2) bond lengths are 2.96 Å.