MgTi2 is beta-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(2) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with two equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with five equivalent Ti(2)Mg5Ti7 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(1), two equivalent Ti(2), two equivalent Ti(4), and three equivalent Ti(3) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg3Ti9 cuboctahedra, and faces with five equivalent Ti(3)Mg4Ti8 cuboctahedra. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and three equivalent Ti(4) atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, and faces with five equivalent Ti(4)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), three equivalent Mg(1), one Ti(4), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(4)Mg4Ti8 cuboctahedra, and faces with five equivalent Mg(1)Mg4Ti8 cuboctahedra. In the third Ti site, Ti(3) is bonded to one Mg(1), three equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(4) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with five equivalent Mg(2)Mg4Ti8 cuboctahedra. In the fourth Ti site, Ti(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(2), two equivalent Ti(3), two equivalent Ti(4), and three equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with five equivalent Ti(1)Mg3Ti9 cuboctahedra.
MgTi2 is beta-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(3), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(2) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with two equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg4Ti8 cuboctahedra, and faces with five equivalent Ti(2)Mg5Ti7 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 2.88 Å. Both Mg(1)-Mg(2) bond lengths are 2.97 Å. The Mg(1)-Ti(3) bond length is 3.13 Å. Both Mg(1)-Ti(1) bond lengths are 3.00 Å. Both Mg(1)-Ti(4) bond lengths are 3.01 Å. There are two shorter (2.96 Å) and one longer (3.08 Å) Mg(1)-Ti(2) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(1), two equivalent Ti(2), two equivalent Ti(4), and three equivalent Ti(3) atoms to form MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with six equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Ti(1)Mg3Ti9 cuboctahedra, and faces with five equivalent Ti(3)Mg4Ti8 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 2.88 Å. The Mg(2)-Ti(1) bond length is 2.96 Å. Both Mg(2)-Ti(2) bond lengths are 3.09 Å. Both Mg(2)-Ti(4) bond lengths are 2.93 Å. There is one shorter (2.94 Å) and two longer (3.11 Å) Mg(2)-Ti(3) bond lengths. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one Mg(2), two equivalent Mg(1), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and three equivalent Ti(4) atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, and faces with five equivalent Ti(4)Mg4Ti8 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 2.88 Å. Both Ti(1)-Ti(2) bond lengths are 2.93 Å. Both Ti(1)-Ti(3) bond lengths are 2.96 Å. There are two shorter (2.95 Å) and one longer (3.10 Å) Ti(1)-Ti(4) bond length. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), three equivalent Mg(1), one Ti(4), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form TiMg5Ti7 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Ti(3)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with six equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(4)Mg4Ti8 cuboctahedra, and faces with five equivalent Mg(1)Mg4Ti8 cuboctahedra. The Ti(2)-Ti(4) bond length is 2.90 Å. Both Ti(2)-Ti(2) bond lengths are 2.88 Å. Both Ti(2)-Ti(3) bond lengths are 3.04 Å. In the third Ti site, Ti(3) is bonded to one Mg(1), three equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(2), two equivalent Ti(3), and two equivalent Ti(4) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Ti(1)Mg3Ti9 cuboctahedra, corners with six equivalent Ti(3)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with two equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with four equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with six equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(1)Mg3Ti9 cuboctahedra, faces with three equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(2)Mg5Ti7 cuboctahedra, faces with four equivalent Mg(1)Mg4Ti8 cuboctahedra, and faces with five equivalent Mg(2)Mg4Ti8 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 2.88 Å. Both Ti(3)-Ti(4) bond lengths are 2.88 Å. In the fourth Ti site, Ti(4) is bonded to two equivalent Mg(1), two equivalent Mg(2), one Ti(2), two equivalent Ti(3), two equivalent Ti(4), and three equivalent Ti(1) atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(4)Mg4Ti8 cuboctahedra, edges with two equivalent Ti(1)Mg3Ti9 cuboctahedra, edges with three equivalent Mg(1)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with four equivalent Ti(2)Mg5Ti7 cuboctahedra, edges with six equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(4)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(1)Mg4Ti8 cuboctahedra, faces with three equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with three equivalent Ti(3)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg5Ti7 cuboctahedra, and faces with five equivalent Ti(1)Mg3Ti9 cuboctahedra. Both Ti(4)-Ti(4) bond lengths are 2.88 Å.