NdFe5 crystallizes in the hexagonal P6/mmm space group. Nd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Fe(2) atoms. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNd4Fe8 cuboctahedra.
NdFe5 crystallizes in the hexagonal P6/mmm space group. Nd(1) is bonded in a 18-coordinate geometry to six equivalent Fe(1) and twelve equivalent Fe(2) atoms. All Nd(1)-Fe(1) bond lengths are 3.03 Å. All Nd(1)-Fe(2) bond lengths are 3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 9-coordinate geometry to three equivalent Nd(1) and six equivalent Fe(2) atoms. All Fe(1)-Fe(2) bond lengths are 2.48 Å. In the second Fe site, Fe(2) is bonded to four equivalent Nd(1), four equivalent Fe(1), and four equivalent Fe(2) atoms to form a mixture of corner, edge, and face-sharing FeNd4Fe8 cuboctahedra. All Fe(2)-Fe(2) bond lengths are 2.62 Å.