Materials Data on Zr6Be15Cu8 by Materials Project

Abstract

Be15Zr6Cu8 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 Cu atoms to form distorted BeZr4Be4Cu4 cuboctahedra that share corners with twelve BeZr3Be6Cu3 cuboctahedra and faces with sixteen BeZr4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Zr bond lengths are 2.84 Å. All Be–Cu bond lengths are 2.43 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.39 Å. In the third Be site, Be is bonded to six Be, three equivalent Zr, and three equivalent Cu atoms to form distorted BeZr3Be6Cu3 cuboctahedra that share corners with twelve BeZr4Be4Cu4 cuboctahedra and faces with twelve BeZr3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Zr bond lengths are 2.81 Å. All Be–Cu bond lengths are 2.39 Å. Zr is bonded in a 12-coordinate geometry to eight Be and four equivalent Cu atoms. All Zr–Cu bond lengths are 2.75 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Zr atoms.