Mg6MoGa 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 Mo(1), and two equivalent Ga(1) atoms to form distorted MgMg8Ga2Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ga2Mo2 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 Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Ga(1)Mg10Mo2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Ga(1) atoms. 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 Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent Ga(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with two equivalent Ga(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Ga2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ga(1) atoms to form MoMg10Ga2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with four equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ga2 cuboctahedra. Ga(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted GaMg10Mo2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ga2 cuboctahedra, corners with six equivalent Ga(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra.
Mg6MoGa 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 Mo(1), and two equivalent Ga(1) atoms to form distorted MgMg8Ga2Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra. There is one shorter (3.04 Å) and one longer (3.14 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.04 Å) and one longer (3.08 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.02 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. There is one shorter (3.00 Å) and one longer (3.12 Å) Mg(1)-Mo(1) bond length. Both Mg(1)-Ga(1) bond lengths are 3.05 Å. 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 Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Ga(1)Mg10Mo2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.00 Å. All Mg(2)-Mg(3) bond lengths are 3.02 Å. Both Mg(2)-Mo(1) bond lengths are 3.09 Å. In the third Mg site, Mg(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Ga(1) atoms. There is one shorter (3.06 Å) and one longer (3.07 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Mo(1) bond lengths are 2.97 Å. There is one shorter (2.82 Å) and one longer (3.31 Å) Mg(3)-Ga(1) bond length. 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 Ga(1) atoms to form distorted MgMg10Ga2 cuboctahedra that share corners with four equivalent Ga(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with two equivalent Ga(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Ga2 cuboctahedra. Both Mg(4)-Ga(1) bond lengths are 3.10 Å. Mo(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ga(1) atoms to form MoMg10Ga2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Ga2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, edges with four equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ga2 cuboctahedra. Both Mo(1)-Ga(1) bond lengths are 2.86 Å. Ga(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted GaMg10Mo2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ga2 cuboctahedra, corners with six equivalent Ga(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Mo(1)Mg10Ga2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mo(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ga2Mo2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra.