Materials Data on Zr6Ni23 by Materials Project

Abstract

Zr6Ni23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.89 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Zr and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.33–2.54 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. In the third Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form a mixture of corner and face-sharing NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three equivalent Zr and ten Ni atoms. All Ni–Ni bond lengths are 2.74 Å.