Zr2Sb crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing ZrSb5 square pyramids. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.
Zr2Sb crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to four equivalent Zr(1) and four equivalent Sb(1) atoms. All Zr(1)-Zr(1) bond lengths are 2.92 Å. All Zr(1)-Sb(1) bond lengths are 3.03 Å. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) atoms to form a mixture of distorted edge and corner-sharing ZrSb5 square pyramids. There is one shorter (2.94 Å) and four longer (2.99 Å) Zr(2)-Sb(1) bond lengths. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms.