Materials Data on Zr5SiPb3 by Materials Project

Abstract

Zr5Pb3Si crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.14 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.09–3.30 Å. Both Zr–Si bond lengths are 2.72 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.