LiMg5 crystallizes in the monoclinic Cm space group. Li(1) is bonded to two equivalent Li(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(5), and three equivalent Mg(2) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li3Mg9 cuboctahedra, edges with three equivalent Mg(3)Li2Mg10 cuboctahedra, edges with three equivalent Mg(5)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)LiMg11 cuboctahedra, edges with six equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with four equivalent Mg(4)LiMg11 cuboctahedra, and faces with five equivalent Mg(2)Li3Mg9 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(5) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Mg(5)Li2Mg10 cuboctahedra, edges with three equivalent Mg(2)Li3Mg9 cuboctahedra, edges with three equivalent Mg(4)LiMg11 cuboctahedra, edges with four equivalent Mg(3)Li2Mg10 cuboctahedra, edges with six equivalent Li(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(3)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(5)Li2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(4)LiMg11 cuboctahedra, edges with four equivalent Mg(5)Li2Mg10 cuboctahedra, edges with six equivalent Mg(3)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Li3Mg9 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(5)Li2Mg10 cuboctahedra, and faces with five equivalent Li(1)Li2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and three equivalent Mg(4) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(4)LiMg11 cuboctahedra, edges with three equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(5)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Mg(1)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(4)LiMg11 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to one Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and three equivalent Mg(3) atoms to form distorted MgLiMg11 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Mg(3)Li2Mg10 cuboctahedra, edges with three equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(2)Li3Mg9 cuboctahedra, edges with four equivalent Li(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(5)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)LiMg11 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Li(1)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(3)Li2Mg10 cuboctahedra. In the fifth Mg site, Mg(5) is bonded to two equivalent Li(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and three equivalent Mg(1) atoms to form MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(3)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(4)LiMg11 cuboctahedra, faces with two equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with five equivalent Mg(1)Li2Mg10 cuboctahedra.
LiMg5 crystallizes in the monoclinic Cm space group. Li(1) is bonded to two equivalent Li(1), one Mg(4), two equivalent Mg(1), two equivalent Mg(3), two equivalent Mg(5), and three equivalent Mg(2) atoms to form distorted LiLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Li3Mg9 cuboctahedra, edges with three equivalent Mg(3)Li2Mg10 cuboctahedra, edges with three equivalent Mg(5)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)LiMg11 cuboctahedra, edges with six equivalent Mg(1)Li2Mg10 cuboctahedra, faces with two equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with four equivalent Mg(4)LiMg11 cuboctahedra, and faces with five equivalent Mg(2)Li3Mg9 cuboctahedra. Both Li(1)-Li(1) bond lengths are 3.15 Å. The Li(1)-Mg(4) bond length is 3.11 Å. Both Li(1)-Mg(1) bond lengths are 3.09 Å. Both Li(1)-Mg(3) bond lengths are 3.12 Å. Both Li(1)-Mg(5) bond lengths are 3.15 Å. There are two shorter (3.10 Å) and one longer (3.14 Å) Li(1)-Mg(2) bond length. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Li(1), one Mg(3), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), and three equivalent Mg(5) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Mg(5)Li2Mg10 cuboctahedra, edges with three equivalent Mg(2)Li3Mg9 cuboctahedra, edges with three equivalent Mg(4)LiMg11 cuboctahedra, edges with four equivalent Mg(3)Li2Mg10 cuboctahedra, edges with six equivalent Li(1)Li2Mg10 cuboctahedra, faces with two equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(3)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(5)Li2Mg10 cuboctahedra. The Mg(1)-Mg(3) bond length is 3.21 Å. Both Mg(1)-Mg(1) bond lengths are 3.15 Å. Both Mg(1)-Mg(2) bond lengths are 3.15 Å. Both Mg(1)-Mg(4) bond lengths are 3.18 Å. There is one shorter (3.10 Å) and two longer (3.15 Å) Mg(1)-Mg(5) bond lengths. In the second Mg site, Mg(2) is bonded to three equivalent Li(1), one Mg(5), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), and two equivalent Mg(4) atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(4)LiMg11 cuboctahedra, edges with four equivalent Mg(5)Li2Mg10 cuboctahedra, edges with six equivalent Mg(3)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Li3Mg9 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(5)Li2Mg10 cuboctahedra, and faces with five equivalent Li(1)Li2Mg10 cuboctahedra. The Mg(2)-Mg(5) bond length is 3.10 Å. Both Mg(2)-Mg(2) bond lengths are 3.15 Å. Both Mg(2)-Mg(3) bond lengths are 3.13 Å. Both Mg(2)-Mg(4) bond lengths are 3.15 Å. In the third Mg site, Mg(3) is bonded to two equivalent Li(1), one Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and three equivalent Mg(4) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(4)LiMg11 cuboctahedra, edges with three equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(5)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(2)Li3Mg9 cuboctahedra, faces with two equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Mg(1)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(4)LiMg11 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.15 Å. Both Mg(3)-Mg(5) bond lengths are 3.21 Å. There are two shorter (3.11 Å) and one longer (3.15 Å) Mg(3)-Mg(4) bond length. In the fourth Mg site, Mg(4) is bonded to one Li(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), and three equivalent Mg(3) atoms to form distorted MgLiMg11 cuboctahedra that share corners with six equivalent Mg(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Li3Mg9 cuboctahedra, corners with six equivalent Mg(4)LiMg11 cuboctahedra, edges with two equivalent Mg(3)Li2Mg10 cuboctahedra, edges with three equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(2)Li3Mg9 cuboctahedra, edges with four equivalent Li(1)Li2Mg10 cuboctahedra, edges with six equivalent Mg(5)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)LiMg11 cuboctahedra, faces with three equivalent Mg(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Mg(2)Li3Mg9 cuboctahedra, faces with four equivalent Li(1)Li2Mg10 cuboctahedra, and faces with five equivalent Mg(3)Li2Mg10 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.15 Å. Both Mg(4)-Mg(5) bond lengths are 3.15 Å. In the fifth Mg site, Mg(5) is bonded to two equivalent Li(1), one Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), and three equivalent Mg(1) atoms to form MgLi2Mg10 cuboctahedra that share corners with six equivalent Li(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Li2Mg10 cuboctahedra, corners with six equivalent Mg(5)Li2Mg10 cuboctahedra, edges with two equivalent Mg(1)Li2Mg10 cuboctahedra, edges with three equivalent Li(1)Li2Mg10 cuboctahedra, edges with three equivalent Mg(3)Li2Mg10 cuboctahedra, edges with four equivalent Mg(2)Li3Mg9 cuboctahedra, edges with six equivalent Mg(4)LiMg11 cuboctahedra, faces with two equivalent Mg(5)Li2Mg10 cuboctahedra, faces with three equivalent Li(1)Li2Mg10 cuboctahedra, faces with three equivalent Mg(3)Li2Mg10 cuboctahedra, faces with three equivalent Mg(4)LiMg11 cuboctahedra, faces with four equivalent Mg(2)Li3Mg9 cuboctahedra, and faces with five equivalent Mg(1)Li2Mg10 cuboctahedra. Both Mg(5)-Mg(5) bond lengths are 3.15 Å.