Materials Data on Yb6Cu23 by Materials Project

Abstract

Yb6Cu23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve Cu atoms. There are a spread of Yb–Cu bond distances ranging from 2.84–3.04 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted q6 geometry to three equivalent Yb and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.61 Å. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.55 Å. In the third Cu site, Cu is bonded to four equivalent Yb and eight Cu atoms to form a mixture of corner and face-sharing CuYb4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent Yb and ten Cu atoms. All Cu–Cu bond lengths are 2.94 Å.