Zr5Sb3Fe crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Fe(1) and five equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrFe2Sb5 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Sb(1) atoms. Fe(1) is bonded to six equivalent Zr(1) atoms to form face-sharing FeZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.
Zr5Sb3Fe crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Fe(1) and five equivalent Sb(1) atoms to form a mixture of distorted corner, edge, and face-sharing ZrFe2Sb5 pentagonal bipyramids. Both Zr(1)-Fe(1) bond lengths are 2.65 Å. There are a spread of Zr(1)-Sb(1) bond distances ranging from 2.98-3.13 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Sb(1) atoms. Both Zr(2)-Zr(2) bond lengths are 2.90 Å. All Zr(2)-Sb(1) bond lengths are 3.04 Å. Fe(1) is bonded to six equivalent Zr(1) atoms to form face-sharing FeZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.