Zr4CuSb7 crystallizes in the tetragonal P4bm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(5), and four equivalent Sb(6) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(3), one Sb(4), two equivalent Sb(6), and four equivalent Sb(5) atoms. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to two equivalent Cu(1), one Sb(1), two equivalent Sb(4), and four equivalent Sb(5) atoms. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(1), one Sb(2), one Sb(4), one Sb(5), two equivalent Sb(3), and two equivalent Sb(6) atoms. Cu(1) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(4), one Cu(1), one Sb(4), and two equivalent Sb(6) atoms. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3) and four equivalent Zr(4) atoms. In the fourth Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(4) atoms. In the fifth Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(2) and four equivalent Zr(4) atoms. In the sixth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Cu(1), and two equivalent Sb(6) atoms.
Zr4CuSb7 crystallizes in the tetragonal P4bm space group. There are four inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 9-coordinate geometry to one Sb(2), four equivalent Sb(5), and four equivalent Sb(6) atoms. The Zr(1)-Sb(2) bond length is 3.11 Å. All Zr(1)-Sb(5) bond lengths are 3.02 Å. All Zr(1)-Sb(6) bond lengths are 3.10 Å. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(3), one Sb(4), two equivalent Sb(6), and four equivalent Sb(5) atoms. The Zr(2)-Cu(1) bond length is 3.06 Å. The Zr(2)-Sb(3) bond length is 3.08 Å. The Zr(2)-Sb(4) bond length is 3.20 Å. Both Zr(2)-Sb(6) bond lengths are 2.97 Å. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr(2)-Sb(5) bond lengths. In the third Zr site, Zr(3) is bonded in a 9-coordinate geometry to two equivalent Cu(1), one Sb(1), two equivalent Sb(4), and four equivalent Sb(5) atoms. Both Zr(3)-Cu(1) bond lengths are 3.09 Å. The Zr(3)-Sb(1) bond length is 3.09 Å. Both Zr(3)-Sb(4) bond lengths are 2.95 Å. All Zr(3)-Sb(5) bond lengths are 2.99 Å. In the fourth Zr site, Zr(4) is bonded in a 9-coordinate geometry to one Cu(1), one Sb(1), one Sb(2), one Sb(4), one Sb(5), two equivalent Sb(3), and two equivalent Sb(6) atoms. The Zr(4)-Cu(1) bond length is 3.12 Å. The Zr(4)-Sb(1) bond length is 3.00 Å. The Zr(4)-Sb(2) bond length is 3.02 Å. The Zr(4)-Sb(4) bond length is 3.04 Å. The Zr(4)-Sb(5) bond length is 3.11 Å. There is one shorter (3.00 Å) and one longer (3.04 Å) Zr(4)-Sb(3) bond length. There is one shorter (2.99 Å) and one longer (3.12 Å) Zr(4)-Sb(6) bond length. Cu(1) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Sb(4), and two equivalent Sb(6) atoms. Both Cu(1)-Sb(4) bond lengths are 2.65 Å. Both Cu(1)-Sb(6) bond lengths are 2.61 Å. There are six inequivalent Sb sites. In the first Sb site, Sb(5) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(3), one Zr(4), and two equivalent Zr(2) atoms. In the second Sb site, Sb(6) is bonded in a 8-coordinate geometry to one Zr(1), one Zr(2), two equivalent Zr(4), one Cu(1), one Sb(4), and two equivalent Sb(6) atoms. The Sb(6)-Sb(4) bond length is 3.04 Å. Both Sb(6)-Sb(6) bond lengths are 3.03 Å. In the third Sb site, Sb(1) is bonded in a 5-coordinate geometry to one Zr(3) and four equivalent Zr(4) atoms. In the fourth Sb site, Sb(2) is bonded in a 5-coordinate geometry to one Zr(1) and four equivalent Zr(4) atoms. In the fifth Sb site, Sb(3) is bonded in a 5-coordinate geometry to one Zr(2) and four equivalent Zr(4) atoms. In the sixth Sb site, Sb(4) is bonded in a 8-coordinate geometry to one Zr(2), one Zr(3), two equivalent Zr(4), two equivalent Cu(1), and two equivalent Sb(6) atoms.