Materials Data on Ta6Be15Ni8 by Materials Project

Abstract

Be15Ta6Ni8 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 Ta, and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing BeTa4Be4Ni4 cuboctahedra. All Be–Be bond lengths are 2.18 Å. All Be–Ta bond lengths are 2.71 Å. All Be–Ni bond lengths are 2.33 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 2.27 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Ta, and three equivalent Ni atoms. All Be–Be bond lengths are 2.32 Å. All Be–Ta bond lengths are 2.64 Å. All Be–Ni bond lengths are 2.31 Å. Ta is bonded in a 12-coordinate geometry to eight Be and four equivalent Ni atoms. All Ta–Ni bond lengths are 2.62 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Ta atoms.