LiMg6Fe crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) 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 Fe(1) atoms to form distorted MgLi2Mg8Fe2 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra. In the second Mg site, Mg(2) 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 Fe(1) atoms. In the third Mg site, Mg(2) 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 Fe(1) atoms. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Fe(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Li(1)Mg10Fe2 cuboctahedra. In the fifth Mg site, Mg(4) is bonded to two equivalent Li(1); two equivalent Mg(3); four equivalent Mg(1); and four Mg(2,2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra, edges with four equivalent Li(1)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Fe(1)Li2Mg10 cuboctahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.
LiMg6Fe crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Fe2 cuboctahedra. Both Li(1)-Mg(4) bond lengths are 3.01 Å. There are two shorter (3.06 Å) and two longer (3.08 Å) Li(1)-Mg(1) bond lengths. All Li(1)-Mg(2,2) bond lengths are 3.04 Å. Both Li(1)-Fe(1) bond lengths are 3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) 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 Fe(1) atoms to form distorted MgLi2Mg8Fe2 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with ten equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra. There is one shorter (3.15 Å) and one longer (3.17 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.06 Å. Both Mg(1)-Mg(3) bond lengths are 3.05 Å. Both Mg(1)-Mg(4) bond lengths are 3.04 Å. Both Mg(1)-Fe(1) bond lengths are 3.07 Å. In the second Mg site, Mg(2) 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 Fe(1) atoms. There is one shorter (3.04 Å) and one longer (3.28 Å) Mg(2)-Mg(2) bond length. There is one shorter (2.93 Å) and one longer (3.21 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.03 Å) and one longer (3.11 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Fe(1) bond lengths are 2.98 Å. In the third Mg site, Mg(2) 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 Fe(1) atoms. Both Mg(2)-Mg(1) bond lengths are 3.06 Å. There is one shorter (2.93 Å) and one longer (3.21 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.03 Å) and one longer (3.11 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Fe(1) bond lengths are 2.98 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(2,2); and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Mg(3)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Fe(1)Li2Mg10 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Li(1)Mg10Fe2 cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.16 Å. Both Mg(3)-Fe(1) bond lengths are 2.98 Å. In the fifth Mg site, Mg(4) is bonded to two equivalent Li(1); two equivalent Mg(3); four equivalent Mg(1); and four Mg(2,2) atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with four equivalent Mg(3)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Mg(3)Mg10Fe2 cuboctahedra, edges with four equivalent Li(1)Mg10Fe2 cuboctahedra, edges with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Fe(1)Li2Mg10 cuboctahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent Mg(3), four equivalent Mg(1), and four equivalent Mg(2) atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Li2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, edges with four equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(3)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, faces with four equivalent Mg(1)Li2Mg8Fe2 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.