U3ZrSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), and five equivalent Sb(3) atoms. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. In the second Zr site, Zr(2) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(2) atoms. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to five equivalent U(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner, edge, and face-sharing SbZr2U5 pentagonal bipyramids.
U3ZrSb5 crystallizes in the trigonal P-31m space group. U(1) is bonded in a 9-coordinate geometry to two equivalent Sb(1), two equivalent Sb(2), and five equivalent Sb(3) atoms. Both U(1)-Sb(1) bond lengths are 3.28 Å. Both U(1)-Sb(2) bond lengths are 3.31 Å. There are a spread of U(1)-Sb(3) bond distances ranging from 3.20-3.35 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. All Zr(1)-Sb(3) bond lengths are 2.96 Å. In the second Zr site, Zr(2) is bonded to six equivalent Sb(3) atoms to form face-sharing ZrSb6 octahedra. All Zr(2)-Sb(3) bond lengths are 2.95 Å. There are three inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(2) atoms. Both Sb(1)-Sb(2) bond lengths are 3.14 Å. In the second Sb site, Sb(2) is bonded in a 8-coordinate geometry to six equivalent U(1) and two equivalent Sb(1) atoms. In the third Sb site, Sb(3) is bonded to five equivalent U(1), one Zr(1), and one Zr(2) atom to form a mixture of distorted corner, edge, and face-sharing SbZr2U5 pentagonal bipyramids.