Mg6MoSn is beta Cu3Ti-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 in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Sn(1) atoms. 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 Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, corners with four equivalent Sn(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Sn2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Sn(1) atoms to form distorted MgMg6Sn2Mo2 cuboctahedra that share corners with two equivalent Mg(2)Mg10Sn2 cuboctahedra, corners with two equivalent Sn(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(3)Mg6Sn2Mo2 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 Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with twelve equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form MoMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with twelve equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mg(4)Mg10Mo2 cuboctahedra, edges with four equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Sn2 cuboctahedra. Sn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form SnMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Sn2 cuboctahedra, corners with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, corners with six equivalent Sn(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with four equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Mo2 cuboctahedra.
Mg6MoSn is beta Cu3Ti-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 in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mo(1), and two equivalent Sn(1) atoms. There is one shorter (2.99 Å) and one longer (3.27 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.08 Å) and one longer (3.10 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.05 Å. Both Mg(1)-Mg(4) bond lengths are 3.09 Å. Both Mg(1)-Mo(1) bond lengths are 3.02 Å. There is one shorter (2.95 Å) and one longer (3.23 Å) Mg(1)-Sn(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 Sn(1) atoms to form distorted MgMg10Sn2 cuboctahedra that share corners with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, corners with four equivalent Sn(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with two equivalent Sn(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg10Sn2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.06 Å. All Mg(2)-Mg(3) bond lengths are 3.05 Å. Both Mg(2)-Sn(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(4), two equivalent Mo(1), and two equivalent Sn(1) atoms to form distorted MgMg6Sn2Mo2 cuboctahedra that share corners with two equivalent Mg(2)Mg10Sn2 cuboctahedra, corners with two equivalent Sn(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with eight equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with two equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra. There is one shorter (3.08 Å) and one longer (3.10 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.05 Å) and one longer (3.13 Å) Mg(3)-Mo(1) bond length. Both Mg(3)-Sn(1) bond lengths are 3.11 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 Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with six equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with twelve equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Sn(1)Mg10Mo2 cuboctahedra. Both Mg(4)-Mo(1) bond lengths are 3.13 Å. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Sn(1) atoms to form MoMg10Sn2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Sn2 cuboctahedra, corners with twelve equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with two equivalent Mg(4)Mg10Mo2 cuboctahedra, edges with four equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Sn2 cuboctahedra. Both Mo(1)-Sn(1) bond lengths are 3.00 Å. Sn(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form SnMg10Mo2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Sn2 cuboctahedra, corners with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, corners with six equivalent Sn(1)Mg10Mo2 cuboctahedra, edges with two equivalent Mg(2)Mg10Sn2 cuboctahedra, edges with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, edges with four equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Mg(2)Mg10Sn2 cuboctahedra, faces with two equivalent Mo(1)Mg10Sn2 cuboctahedra, faces with two equivalent Sn(1)Mg10Mo2 cuboctahedra, faces with four equivalent Mg(3)Mg6Sn2Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Mo2 cuboctahedra.