Mg6TiCo 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 Co(1) atoms to form distorted MgMg8Ti2Co2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Co2 cuboctahedra, corners with four equivalent Co(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Ti(1)Mg10Co2 cuboctahedra, edges with two equivalent Co(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Co(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Co(1) atoms. 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 Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Co2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, and faces with six equivalent Co(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Co(1) atoms to form TiMg10Co2 cuboctahedra that share corners with four equivalent Co(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Co2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Co(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra. Co(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form CoMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Co2 cuboctahedra, corners with six equivalent Co(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Ti(1)Mg10Co2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.
Mg6TiCo 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 Co(1) atoms to form distorted MgMg8Ti2Co2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Co2 cuboctahedra, corners with four equivalent Co(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Ti(1)Mg10Co2 cuboctahedra, edges with two equivalent Co(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra. There is one shorter (2.91 Å) and one longer (2.94 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.00 Å. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 3.01 Å. There is one shorter (3.08 Å) and one longer (3.09 Å) Mg(1)-Ti(1) bond length. There is one shorter (3.04 Å) and one longer (3.13 Å) Mg(1)-Co(1) bond length. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Co(1) atoms. There is one shorter (2.87 Å) and one longer (2.99 Å) Mg(2)-Mg(2) bond length. There is one shorter (2.87 Å) and one longer (3.31 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.01 Å) and one longer (3.17 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Ti(1) bond lengths are 3.00 Å. Both Mg(2)-Co(1) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded in a distorted bent 120 degrees geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Co(1) atoms. Both Mg(3)-Mg(4) bond lengths are 2.93 Å. Both Mg(3)-Co(1) bond lengths are 2.89 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 Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Co2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, and faces with six equivalent Co(1)Mg10Ti2 cuboctahedra. Both Mg(4)-Ti(1) bond lengths are 2.93 Å. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Co(1) atoms to form TiMg10Co2 cuboctahedra that share corners with four equivalent Co(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Co2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Co(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra. Both Ti(1)-Co(1) bond lengths are 2.93 Å. Co(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form CoMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Co2 cuboctahedra, corners with six equivalent Co(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, edges with two equivalent Ti(1)Mg10Co2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, faces with two equivalent Ti(1)Mg10Co2 cuboctahedra, faces with two equivalent Co(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Co2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.