Materials Data on Zr9Ni11 by Materials Project

Abstract

Zr9Ni11 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 10-coordinate geometry to ten Ni atoms. There are eight shorter (2.86 Å) and two longer (3.24 Å) Zr–Ni bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.66–3.08 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.63–2.75 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted square co-planar geometry to six Zr atoms. In the second Ni site, Ni is bonded in a 4-coordinate geometry to eight Zr atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven Zr atoms.