Zr5Pb3Sn 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 Pb(1) atoms. In the second Zr site, Zr(2) is bonded to five equivalent Pb(1) and two equivalent Sn(1) atoms to form a mixture of distorted edge, face, and corner-sharing ZrSn2Pb5 pentagonal bipyramids. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Sn(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing SnZr6 octahedra.
Zr5Pb3Sn 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 Pb(1) atoms. All Zr(1)-Pb(1) bond lengths are 3.15 Å. In the second Zr site, Zr(2) is bonded to five equivalent Pb(1) and two equivalent Sn(1) atoms to form a mixture of distorted edge, face, and corner-sharing ZrSn2Pb5 pentagonal bipyramids. There are a spread of Zr(2)-Pb(1) bond distances ranging from 3.00-3.16 Å. Both Zr(2)-Sn(1) bond lengths are 2.90 Å. Pb(1) is bonded in a 9-coordinate geometry to four equivalent Zr(1) and five equivalent Zr(2) atoms. Sn(1) is bonded to six equivalent Zr(2) atoms to form distorted face-sharing SnZr6 octahedra.