Mg14MoSn crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sn(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Sn(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Mo2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one Sn(1) atom. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with three equivalent Mo(1)Mg12 cuboctahedra, and faces with three equivalent Sn(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Sn(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sn(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form SnMg12 cuboctahedra that share corners with six equivalent Sn(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.
Mg14MoSn crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a distorted linear geometry to two equivalent Mg(4), four equivalent Mg(3), and two equivalent Sn(1) atoms. Both Mg(1)-Mg(4) bond lengths are 3.14 Å. All Mg(1)-Mg(3) bond lengths are 3.22 Å. Both Mg(1)-Sn(1) bond lengths are 3.13 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent Sn(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Mo2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.11 Å. All Mg(2)-Mg(2) bond lengths are 3.13 Å. All Mg(2)-Mg(3) bond lengths are 3.07 Å. Both Mg(2)-Mo(1) bond lengths are 3.13 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Mo(1), and one Sn(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.13 Å. There are two shorter (3.03 Å) and two longer (3.22 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-Mo(1) bond length is 3.02 Å. The Mg(3)-Sn(1) bond length is 3.17 Å. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with three equivalent Mo(1)Mg12 cuboctahedra, and faces with three equivalent Sn(1)Mg12 cuboctahedra. Mo(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with six equivalent Mo(1)Mg12 cuboctahedra, edges with six equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Sn(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Mo2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Sn(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form SnMg12 cuboctahedra that share corners with six equivalent Sn(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.