Materials Data on Ta6Be15Cu8 by Materials Project

Abstract

Be15Ta6Cu8 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 in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.30 Å. In the second Be site, Be is bonded to four equivalent Be, four equivalent Ta, and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTa4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.21 Å. All Be–Ta bond lengths are 2.78 Å. All Be–Cu bond lengths are 2.35 Å. In the third Be site, Be is bonded to six Be, three equivalent Ta, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTa3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.36 Å. All Be–Ta bond lengths are 2.65 Å. All Be–Cu bond lengths are 2.34 Å. Ta is bonded in a 8-coordinate geometry to eight Be, four equivalent Ta, and four equivalent Cu atoms. All Ta–Ta bond lengths are 2.94 Å. All Ta–Cu bond lengths are 2.75 Å. Cu is bonded in a 10-coordinate geometry to seven Be, three equivalent Ta, and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.66 Å.