LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with ten equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. Mo(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Li(1)Mg12 cuboctahedra.
LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with six equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Mo(1)Mg12 cuboctahedra. Both Li(1)-Mg(2) bond lengths are 3.06 Å. Both Li(1)-Mg(4) bond lengths are 3.00 Å. There are two shorter (3.04 Å) and two longer (3.11 Å) Li(1)-Mg(1) bond lengths. All Li(1)-Mg(3) bond lengths are 3.05 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms. There is one shorter (2.87 Å) and one longer (3.24 Å) Mg(1)-Mg(1) bond length. There is one shorter (2.88 Å) and one longer (3.27 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.06 Å. Both Mg(1)-Mg(4) bond lengths are 3.07 Å. Both Mg(1)-Mo(1) bond lengths are 2.98 Å. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms. All Mg(2)-Mg(3) bond lengths are 3.07 Å. Both Mg(2)-Mo(1) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with ten equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. There is one shorter (3.05 Å) and one longer (3.06 Å) Mg(3)-Mg(3) bond length. There is one shorter (3.07 Å) and one longer (3.08 Å) Mg(3)-Mg(4) bond length. There is one shorter (3.07 Å) and one longer (3.08 Å) Mg(3)-Mo(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with six equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg12 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra. Both Mg(4)-Mo(1) bond lengths are 3.05 Å. Mo(1) is bonded to two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Mg(3)Li2Mg8Mo2 cuboctahedra, and faces with six equivalent Li(1)Mg12 cuboctahedra.