Mg14LaFe crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent La(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(2)La2Mg10 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)La2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)La2Mg10 cuboctahedra. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one La(1), and one Fe(1) atom. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(2)La2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)La2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with three equivalent La(1)Mg12 cuboctahedra, and faces with three equivalent Fe(1)Mg12 cuboctahedra. La(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with six equivalent Mg(2)La2Mg10 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)La2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form distorted FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)La2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.
Mg14LaFe crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent La(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(2)La2Mg10 cuboctahedra, edges with two equivalent Fe(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)La2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.26 Å. There are two shorter (3.11 Å) and two longer (3.43 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.02 Å. Both Mg(1)-Fe(1) bond lengths are 3.27 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent La(1) atoms to form distorted MgLa2Mg10 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)La2Mg10 cuboctahedra, corners with eight equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with two equivalent La(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)La2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)La2Mg10 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.15 Å. There are two shorter (3.10 Å) and two longer (3.45 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.45 Å. Both Mg(2)-La(1) bond lengths are 3.27 Å. In the third Mg site, Mg(3) is bonded in a distorted single-bond geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one La(1), and one Fe(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.30 Å. The Mg(3)-La(1) bond length is 3.40 Å. The Mg(3)-Fe(1) bond length is 2.90 Å. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form distorted MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(2)La2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(2)La2Mg10 cuboctahedra, faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with three equivalent La(1)Mg12 cuboctahedra, and faces with three equivalent Fe(1)Mg12 cuboctahedra. La(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form LaMg12 cuboctahedra that share corners with six equivalent La(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Fe2 cuboctahedra, edges with six equivalent Mg(2)La2Mg10 cuboctahedra, faces with two equivalent Fe(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)La2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form distorted FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)La2Mg10 cuboctahedra, edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra, faces with two equivalent La(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.