ZrSb2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(1), and four equivalent Sb(4) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Sb(1), two equivalent Sb(4), three equivalent Sb(2), and three equivalent Sb(3) atoms. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Zr(2), two equivalent Zr(1), one Sb(1), and two equivalent Sb(3) atoms. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Zr(1) and three equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Zr(1), three equivalent Zr(2), and two equivalent Sb(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms.
ZrSb2 crystallizes in the orthorhombic Pnnm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 8-coordinate geometry to one Sb(2), one Sb(3), two equivalent Sb(1), and four equivalent Sb(4) atoms. The Zr(1)-Sb(2) bond length is 3.02 Å. The Zr(1)-Sb(3) bond length is 3.05 Å. Both Zr(1)-Sb(1) bond lengths are 3.02 Å. There are two shorter (3.01 Å) and two longer (3.04 Å) Zr(1)-Sb(4) bond lengths. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Sb(1), two equivalent Sb(4), three equivalent Sb(2), and three equivalent Sb(3) atoms. The Zr(2)-Sb(1) bond length is 3.06 Å. Both Zr(2)-Sb(4) bond lengths are 2.96 Å. There are two shorter (3.03 Å) and one longer (3.46 Å) Zr(2)-Sb(2) bond length. There are two shorter (2.98 Å) and one longer (3.03 Å) Zr(2)-Sb(3) bond length. There are four inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 6-coordinate geometry to one Zr(2), two equivalent Zr(1), one Sb(1), and two equivalent Sb(3) atoms. The Sb(1)-Sb(1) bond length is 2.92 Å. Both Sb(1)-Sb(3) bond lengths are 3.09 Å. In the second Sb site, Sb(2) is bonded in a 3-coordinate geometry to one Zr(1) and three equivalent Zr(2) atoms. In the third Sb site, Sb(3) is bonded in a 4-coordinate geometry to one Zr(1), three equivalent Zr(2), and two equivalent Sb(1) atoms. In the fourth Sb site, Sb(4) is bonded in a 6-coordinate geometry to two equivalent Zr(2) and four equivalent Zr(1) atoms.