Zr5SiSb3 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 Si(1) and five equivalent Sb(1) atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Sb5 pentagonal bipyramids. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. Si(1) is bonded to six equivalent Zr(1) atoms to form face-sharing SiZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.
Zr5SiSb3 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 Si(1) and five equivalent Sb(1) atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Sb5 pentagonal bipyramids. Both Zr(1)-Si(1) bond lengths are 2.68 Å. There are a spread of Zr(1)-Sb(1) bond distances ranging from 2.98-3.15 Å. In the second Zr site, Zr(2) is bonded in a 6-coordinate geometry to six equivalent Sb(1) atoms. All Zr(2)-Sb(1) bond lengths are 3.03 Å. Si(1) is bonded to six equivalent Zr(1) atoms to form face-sharing SiZr6 octahedra. Sb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(2) and five equivalent Zr(1) atoms.