LiMg2 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to three equivalent Li(1); three equivalent Mg(2); and six Mg(1,1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Li3Mg9 cuboctahedra; corners with nine equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Li(1)Li3Mg9 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with three equivalent Mg(2)Li6Mg6 cuboctahedra; faces with five equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1); two equivalent Mg(2); and six Mg(1,1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen Mg(1,1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. In the third Mg site, Mg(2) is bonded to six equivalent Li(1) and six Mg(1,1) atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent Li(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Li6Mg6 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with two equivalent Mg(2)Li6Mg6 cuboctahedra; faces with six equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra.
LiMg2 crystallizes in the hexagonal P-62m space group. Li(1) is bonded to three equivalent Li(1); three equivalent Mg(2); and six Mg(1,1) atoms to form distorted LiLi3Mg9 cuboctahedra that share corners with nine equivalent Li(1)Li3Mg9 cuboctahedra; corners with nine equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Li(1)Li3Mg9 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with three equivalent Mg(2)Li6Mg6 cuboctahedra; faces with five equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra. All Li(1)-Li(1) bond lengths are 3.13 Å. All Li(1)-Mg(2) bond lengths are 3.13 Å. All Li(1)-Mg(1,1) bond lengths are 3.09 Å. There are three inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Li(1); two equivalent Mg(2); and six Mg(1,1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen Mg(1,1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. There are four shorter (3.10 Å) and two longer (3.18 Å) Mg(1)-Mg(1,1) bond lengths. In the second Mg site, Mg(1) is bonded to four equivalent Li(1), two equivalent Mg(2), and six equivalent Mg(1) atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with eighteen equivalent Mg(1)Li4Mg8 cuboctahedra; edges with four equivalent Mg(2)Li6Mg6 cuboctahedra; edges with six equivalent Mg(1)Li4Mg8 cuboctahedra; edges with eight equivalent Li(1)Li3Mg9 cuboctahedra; faces with four equivalent Mg(2)Li6Mg6 cuboctahedra; faces with eight equivalent Li(1)Li3Mg9 cuboctahedra; and faces with eight Mg(1,1)Li4Mg8 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.12 Å. In the third Mg site, Mg(2) is bonded to six equivalent Li(1) and six Mg(1,1) atoms to form MgLi6Mg6 cuboctahedra that share corners with eighteen equivalent Li(1)Li3Mg9 cuboctahedra; edges with six equivalent Mg(2)Li6Mg6 cuboctahedra; edges with twelve Mg(1,1)Li4Mg8 cuboctahedra; faces with two equivalent Mg(2)Li6Mg6 cuboctahedra; faces with six equivalent Li(1)Li3Mg9 cuboctahedra; and faces with twelve Mg(1,1)Li4Mg8 cuboctahedra.