Materials Data on Zr9Pd11 by Materials Project

Abstract

Zr9Pd11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.82–3.16 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Zr–Pd bond distances ranging from 2.76–2.88 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight equivalent Pd atoms. All Zr–Pd bond lengths are 2.99 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to eight Zr atoms. In the third Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr atoms.