MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(3)Mg6Ti6 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(2)Mg8Ti4 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(2), and four equivalent Ti(3) atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Ti8 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), two equivalent Mg(3), four equivalent Mg(2), two equivalent Ti(1), and two equivalent Ti(2) atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra, and faces with six equivalent Mg(3)Mg8Ti4 cuboctahedra. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Ti(3), and four equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, and faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra.
MgTi is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), four equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(3)Mg6Ti6 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.00 Å. All Mg(1)-Mg(3) bond lengths are 3.02 Å. Both Mg(1)-Ti(1) bond lengths are 3.08 Å. Both Mg(1)-Ti(2) bond lengths are 3.29 Å. Both Mg(1)-Ti(3) bond lengths are 3.07 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(2), two equivalent Mg(3), two equivalent Ti(1), two equivalent Ti(3), and four equivalent Ti(2) atoms to form distorted MgMg4Ti8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with three equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(1)Mg4Ti8 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.00 Å. Both Mg(2)-Mg(3) bond lengths are 3.05 Å. Both Mg(2)-Ti(1) bond lengths are 2.96 Å. Both Mg(2)-Ti(3) bond lengths are 2.91 Å. All Mg(2)-Ti(2) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(1), two equivalent Ti(2), and two equivalent Ti(3) atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with eight equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti4 cuboctahedra, and faces with six equivalent Ti(2)Mg8Ti4 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.00 Å. Both Mg(3)-Ti(2) bond lengths are 3.14 Å. Both Mg(3)-Ti(3) bond lengths are 3.19 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Ti(1), two equivalent Ti(2), and four equivalent Ti(3) atoms to form TiMg4Ti8 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Ti8 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 3.00 Å. Both Ti(1)-Ti(2) bond lengths are 2.79 Å. All Ti(1)-Ti(3) bond lengths are 2.98 Å. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), two equivalent Mg(3), four equivalent Mg(2), two equivalent Ti(1), and two equivalent Ti(2) atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent Mg(1)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg4Ti8 cuboctahedra, corners with six equivalent Ti(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg6Ti6 cuboctahedra, edges with three equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with four equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with two equivalent Mg(1)Mg6Ti6 cuboctahedra, faces with two equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with two equivalent Ti(3)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(2)Mg8Ti4 cuboctahedra, and faces with six equivalent Mg(3)Mg8Ti4 cuboctahedra. Both Ti(2)-Ti(2) bond lengths are 3.00 Å. In the third Ti site, Ti(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Ti(3), and four equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Ti8 cuboctahedra, corners with six equivalent Mg(3)Mg8Ti4 cuboctahedra, corners with six equivalent Ti(3)Mg6Ti6 cuboctahedra, edges with three equivalent Mg(2)Mg4Ti8 cuboctahedra, edges with three equivalent Mg(3)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(1)Mg4Ti8 cuboctahedra, edges with eight equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(2)Mg4Ti8 cuboctahedra, faces with two equivalent Mg(3)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg4Ti8 cuboctahedra, faces with four equivalent Ti(3)Mg6Ti6 cuboctahedra, and faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra. Both Ti(3)-Ti(3) bond lengths are 3.00 Å.