Zr5Sb3As crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) and two equivalent As(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrSb5As2 pentagonal bipyramids. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. As(1) is bonded to six equivalent Zr(2) atoms to form face-sharing AsZr6 octahedra.
Zr5Sb3As crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Zr(1)-Sb(1) bond lengths are 3.04 Å. In the second Zr site, Zr(2) is bonded to five equivalent Sb(1) and two equivalent As(1) atoms to form a mixture of distorted corner, face, and edge-sharing ZrSb5As2 pentagonal bipyramids. There are a spread of Zr(2)-Sb(1) bond distances ranging from 2.95-3.19 Å. Both Zr(2)-As(1) bond lengths are 2.71 Å. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. As(1) is bonded to six equivalent Zr(2) atoms to form face-sharing AsZr6 octahedra.