Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), three equivalent Sb(3), and four equivalent Sb(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to six equivalent Fe(1) and four equivalent Sb(3) atoms. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), four equivalent Fe(1), and two equivalent Sb(2) atoms.
Nd3Fe3Sb7 crystallizes in the hexagonal P6_3/m space group. Nd(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), three equivalent Sb(3), and four equivalent Sb(2) atoms. Both Nd(1)-Sb(1) bond lengths are 3.23 Å. There are two shorter (3.32 Å) and one longer (3.57 Å) Nd(1)-Sb(3) bond length. There are a spread of Nd(1)-Sb(2) bond distances ranging from 3.23-3.32 Å. Fe(1) is bonded in a 10-coordinate geometry to six equivalent Fe(1) and four equivalent Sb(3) atoms. There are two shorter (2.52 Å) and four longer (2.57 Å) Fe(1)-Fe(1) bond lengths. There are a spread of Fe(1)-Sb(3) bond distances ranging from 2.62-2.98 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to six equivalent Nd(1) atoms to form distorted face-sharing SbNd6 pentagonal pyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to four equivalent Nd(1), two equivalent Sb(2), and two equivalent Sb(3) atoms. Both Sb(2)-Sb(2) bond lengths are 3.01 Å. Both Sb(2)-Sb(3) bond lengths are 3.37 Å. In the third Sb site, Sb(3) is bonded in a 9-coordinate geometry to three equivalent Nd(1), four equivalent Fe(1), and two equivalent Sb(2) atoms.