Materials Data on Zr6Be15Ni8 by Materials Project

Abstract

Be15Zr6Ni8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Zr, and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing BeZr4Be4Ni4 cuboctahedra. All Be–Be bond lengths are 2.28 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Ni bond lengths are 2.41 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.39 Å. In the third Be site, Be is bonded in a distorted q6 geometry to six Be, three equivalent Zr, and three equivalent Ni atoms. All Be–Be bond lengths are 2.27 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Ni bond lengths are 2.35 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Ni atoms. All Zr–Ni bond lengths are 2.69 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.