Materials Data on Ti6Be15Cu8 by Materials Project

Abstract

Be15Ti6Cu8 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 12-coordinate geometry to four equivalent Be, four equivalent Ti, and four equivalent Cu atoms. All Be–Be bond lengths are 2.20 Å. All Be–Ti bond lengths are 2.75 Å. All Be–Cu bond lengths are 2.35 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 2.27 Å. In the third Be site, Be is bonded to six Be, three equivalent Ti, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTi3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.33 Å. All Be–Ti bond lengths are 2.65 Å. All Be–Cu bond lengths are 2.33 Å. Ti is bonded in a 8-coordinate geometry to eight Be, four equivalent Ti, and four equivalent Cu atoms. All Ti–Ti bond lengths are 3.00 Å. All Ti–Cu bond lengths are 2.69 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Ti atoms.