LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Li2Mg8Mo2 cuboctahedra. 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 in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Mo(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Li(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Li(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Li2Mg8Mo2 cuboctahedra.
LiMg6Mo is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Cmmm space group. Li(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms to form LiMg12 cuboctahedra that share corners with four equivalent Li(1)Mg12 cuboctahedra, corners with eight equivalent Mo(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, and faces with four equivalent Mo(1)Mg12 cuboctahedra. All Li(1)-Mg(1) bond lengths are 3.04 Å. All Li(1)-Mg(2) bond lengths are 3.13 Å. All Li(1)-Mg(3) bond lengths are 3.14 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Mo(1) atoms to form distorted MgLi2Mg8Mo2 cuboctahedra that share corners with twelve equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, edges with four equivalent Li(1)Mg12 cuboctahedra, edges with four equivalent Mo(1)Mg12 cuboctahedra, faces with two equivalent Li(1)Mg12 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, and faces with six equivalent Mg(1)Li2Mg8Mo2 cuboctahedra. All Mg(1)-Mg(2) bond lengths are 3.06 Å. All Mg(1)-Mg(3) bond lengths are 3.06 Å. Both Mg(1)-Mo(1) bond lengths are 3.04 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. There are two shorter (2.89 Å) and two longer (3.19 Å) Mg(2)-Mg(3) bond lengths. Both Mg(2)-Mo(1) bond lengths are 2.99 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Li(1), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms. Both Mg(3)-Mo(1) bond lengths are 2.98 Å. Mo(1) is bonded to four equivalent Mg(1), four equivalent Mg(2), and four equivalent Mg(3) atoms to form MoMg12 cuboctahedra that share corners with four equivalent Mo(1)Mg12 cuboctahedra, corners with eight equivalent Li(1)Mg12 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg12 cuboctahedra, faces with four equivalent Li(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Li2Mg8Mo2 cuboctahedra.