Zr5CuBi3 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 Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZrCu2Bi5 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Bi(1) atoms. Cu(1) is bonded to six equivalent Zr(1) atoms to form face-sharing CuZr6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.
Zr5CuBi3 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 Cu(1) and five equivalent Bi(1) atoms to form a mixture of distorted edge, corner, and face-sharing ZrCu2Bi5 pentagonal bipyramids. Both Zr(1)-Cu(1) bond lengths are 2.71 Å. There are a spread of Zr(1)-Bi(1) bond distances ranging from 2.99-3.16 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to two equivalent Zr(2) and six equivalent Bi(1) atoms. Both Zr(2)-Zr(2) bond lengths are 2.96 Å. All Zr(2)-Bi(1) bond lengths are 3.10 Å. Cu(1) is bonded to six equivalent Zr(1) atoms to form face-sharing CuZr6 octahedra. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.