NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent Nd(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. Sb(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Fe(1), and two equivalent Sb(1) atoms.
NdFe4Sb12 crystallizes in the cubic Im-3 space group. Nd(1) is bonded to twelve equivalent Sb(1) atoms to form NdSb12 cuboctahedra that share faces with eight equivalent Fe(1)Sb6 octahedra. All Nd(1)-Sb(1) bond lengths are 3.40 Å. Fe(1) is bonded to six equivalent Sb(1) atoms to form FeSb6 octahedra that share corners with six equivalent Fe(1)Sb6 octahedra and faces with two equivalent Nd(1)Sb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe(1)-Sb(1) bond lengths are 2.54 Å. Sb(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Fe(1), and two equivalent Sb(1) atoms. There is one shorter (2.96 Å) and one longer (3.02 Å) Sb(1)-Sb(1) bond length.