Nd3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. Zr(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing ZrSb6 octahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Zr2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Nd(1) and two equivalent Sb(2) atoms.
Nd3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. Nd(1) is bonded in a 9-coordinate geometry to four equivalent Sb(2) and five equivalent Sb(1) atoms. All Nd(1)-Sb(2) bond lengths are 3.38 Å. There are a spread of Nd(1)-Sb(1) bond distances ranging from 3.24-3.43 Å. Zr(1) is bonded to six equivalent Sb(1) atoms to form distorted face-sharing ZrSb6 octahedra. All Zr(1)-Sb(1) bond lengths are 2.97 Å. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to five equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Zr2 pentagonal bipyramids. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent Nd(1) and two equivalent Sb(2) atoms. Both Sb(2)-Sb(2) bond lengths are 3.13 Å.