Mg6TiZn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Zn(1) atoms to form distorted MgMg8Ti2Zn2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with four equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Zn2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Zn(1) atoms to form distorted MgMg8Ti2Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Zn(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form TiMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra. Zn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted ZnMg10Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with six equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.
Mg6TiZn is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Zn(1) atoms to form distorted MgMg8Ti2Zn2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with four equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, and faces with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra. There is one shorter (3.04 Å) and one longer (3.22 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.12 Å) and one longer (3.14 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.06 Å. Both Mg(1)-Mg(4) bond lengths are 3.05 Å. Both Mg(1)-Ti(1) bond lengths are 3.03 Å. There is one shorter (2.95 Å) and one longer (3.31 Å) Mg(1)-Zn(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with four equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Zn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.04 Å. All Mg(2)-Mg(3) bond lengths are 3.07 Å. Both Mg(2)-Zn(1) bond lengths are 3.13 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Zn(1) atoms to form distorted MgMg8Ti2Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with ten equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra. There is one shorter (3.03 Å) and one longer (3.22 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.09 Å) and one longer (3.17 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.04 Å) and one longer (3.22 Å) Mg(3)-Ti(1) bond length. Both Mg(3)-Zn(1) bond lengths are 3.06 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Zn(1)Mg10Ti2 cuboctahedra. Both Mg(4)-Ti(1) bond lengths are 3.13 Å. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Zn(1) atoms to form TiMg10Zn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Zn2 cuboctahedra, corners with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Zn(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Zn2 cuboctahedra. Both Ti(1)-Zn(1) bond lengths are 2.91 Å. Zn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted ZnMg10Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Zn2 cuboctahedra, corners with six equivalent Zn(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with two equivalent Mg(2)Mg10Zn2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, edges with four equivalent Ti(1)Mg10Zn2 cuboctahedra, edges with eight equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Zn2 cuboctahedra, faces with two equivalent Ti(1)Mg10Zn2 cuboctahedra, faces with two equivalent Zn(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Zn2 cuboctahedra, faces with four equivalent Mg(3)Mg8Ti2Zn2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.