Materials Data on LiCu3 by Materials Project

Abstract

LiCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.49 Å) and six longer (2.88 Å) Li–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Li and four equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing CuLi4Cu4 tetrahedra. All Cu–Cu bond lengths are 2.49 Å. In the second Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Li and eight equivalent Cu atoms.