LiMg6Fe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Fe(1)Li2Mg10 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, and faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Fe(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with six equivalent Li(1)Mg10Fe2 cuboctahedra. In the third Mg site, Mg(3) 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(4) is bonded to two equivalent Li(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with six equivalent Fe(1)Li2Mg10 cuboctahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.
LiMg6Fe is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form LiMg10Fe2 cuboctahedra that share corners with four equivalent Mg(4)Li2Mg10 cuboctahedra, corners with six equivalent Li(1)Mg10Fe2 cuboctahedra, edges with two equivalent Mg(4)Li2Mg10 cuboctahedra, edges with four equivalent Fe(1)Li2Mg10 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, and faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra. Both Li(1)-Mg(4) bond lengths are 3.13 Å. All Li(1)-Mg(1) bond lengths are 3.00 Å. There are two shorter (2.86 Å) and two longer (3.20 Å) Li(1)-Mg(3) bond lengths. Both Li(1)-Fe(1) bond lengths are 3.07 Å. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Li(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and two equivalent Fe(1) atoms. Both Mg(1)-Mg(2) bond lengths are 3.03 Å. Both Mg(1)-Mg(3) bond lengths are 3.12 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. There is one shorter (3.01 Å) and one longer (3.05 Å) Mg(1)-Fe(1) bond length. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form MgMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Li2Mg10 cuboctahedra, corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Li2Mg10 cuboctahedra, edges with four equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with six equivalent Li(1)Mg10Fe2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.07 Å. All Mg(2)-Mg(3) bond lengths are 3.05 Å. Both Mg(2)-Fe(1) bond lengths are 3.13 Å. In the third Mg site, Mg(3) 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 (2.93 Å) and one longer (3.33 Å) Mg(3)-Mg(3) bond length. Both Mg(3)-Mg(4) bond lengths are 3.03 Å. Both Mg(3)-Fe(1) bond lengths are 2.93 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Li(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form MgLi2Mg10 cuboctahedra that share corners with four equivalent Li(1)Mg10Fe2 cuboctahedra, corners with six equivalent Mg(4)Li2Mg10 cuboctahedra, edges with two equivalent Li(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Li2Mg10 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, and faces with six equivalent Fe(1)Li2Mg10 cuboctahedra. Fe(1) is bonded to two equivalent Li(1), two equivalent Mg(2), four equivalent Mg(1), and four equivalent Mg(3) atoms to form FeLi2Mg10 cuboctahedra that share corners with four equivalent Mg(2)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Li2Mg10 cuboctahedra, edges with two equivalent Mg(2)Mg10Fe2 cuboctahedra, edges with four equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Li(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Li2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Li2Mg10 cuboctahedra.