Materials Data on Hf6Be15Cu8 by Materials Project

Abstract

Be15Hf6Cu8 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 Hf, and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing BeHf4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Hf bond lengths are 2.82 Å. All Be–Cu bond lengths are 2.41 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 2.36 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Hf, and three equivalent Cu atoms. All Be–Be bond lengths are 2.32 Å. All Be–Hf bond lengths are 2.77 Å. All Be–Cu bond lengths are 2.37 Å. Hf is bonded in a 12-coordinate geometry to eight Be and four equivalent Cu atoms. All Hf–Cu bond lengths are 2.73 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Hf atoms.