Mg6TiSb 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 Sb(1) atoms to form distorted MgMg8Ti2Sb2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra. In the second Mg site, Mg(2) 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 Sb(1) atoms to form distorted MgMg8Ti2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10Ti2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Sb2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form TiMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form SbMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Ti2 cuboctahedra.
Mg6TiSb 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 Sb(1) atoms to form distorted MgMg8Ti2Sb2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with four equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, and faces with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra. There is one shorter (2.98 Å) and one longer (3.02 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.21 Å. Both Mg(1)-Mg(3) bond lengths are 3.17 Å. Both Mg(1)-Mg(4) bond lengths are 3.16 Å. There is one shorter (3.12 Å) and one longer (3.16 Å) Mg(1)-Ti(1) bond length. Both Mg(1)-Sb(1) bond lengths are 3.14 Å. In the second Mg site, Mg(2) 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 Sb(1) atoms to form distorted MgMg8Ti2Sb2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with four equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra. There is one shorter (2.90 Å) and one longer (3.10 Å) Mg(2)-Mg(2) bond length. There is one shorter (3.09 Å) and one longer (3.20 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.09 Å) and one longer (3.19 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Ti(1) bond lengths are 3.15 Å. Both Mg(2)-Sb(1) bond lengths are 3.19 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Sb(1)Mg10Ti2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.00 Å. Both Mg(3)-Ti(1) bond lengths are 3.18 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(4)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, edges with four equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Sb2 cuboctahedra. Both Mg(4)-Sb(1) bond lengths are 3.22 Å. Ti(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Sb(1) atoms to form TiMg10Sb2 cuboctahedra that share corners with four equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Sb(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Sb2 cuboctahedra. Both Ti(1)-Sb(1) bond lengths are 3.00 Å. Sb(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form SbMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Sb2 cuboctahedra, corners with six equivalent Sb(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with two equivalent Ti(1)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg10Sb2 cuboctahedra, faces with two equivalent Ti(1)Mg10Sb2 cuboctahedra, faces with two equivalent Sb(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Sb2 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti2Sb2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Ti2 cuboctahedra.