Materials Data on Be15(Nb3Cu4)2 by Materials Project

Abstract

Be15(Nb3Cu4)2 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 six Be, three equivalent Nb, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeBe6Nb3Cu3 cuboctahedra. There are three shorter (2.22 Å) and three longer (2.35 Å) Be–Be bond lengths. All Be–Nb bond lengths are 2.67 Å. All Be–Cu bond lengths are 2.34 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to four equivalent Be, four equivalent Nb, and four equivalent Cu atoms. All Be–Nb bond lengths are 2.78 Å. All Be–Cu bond lengths are 2.36 Å. In the third 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. Nb is bonded in a 8-coordinate geometry to eight Be, four equivalent Nb, and four equivalent Cu atoms. All Nb–Nb bond lengths are 2.96 Å. All Nb–Cu bond lengths are 2.74 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Nb atoms.