Materials Data on Li5(CuGe)2 by Materials Project

Abstract

Li5(CuGe)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four Li, three equivalent Cu, and four equivalent Ge atoms. There are one shorter (2.56 Å) and three longer (2.61 Å) Li–Li bond lengths. All Li–Cu bond lengths are 2.90 Å. There are three shorter (2.65 Å) and one longer (2.86 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to one Li, three equivalent Cu, and four equivalent Ge atoms. All Li–Cu bond lengths are 2.64 Å. There are one shorter (2.64 Å) and three longer (2.88 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a distorted linear geometry to six equivalent Li and two equivalent Cu atoms. Both Li–Cu bond lengths are 2.48 Å. Cu is bonded in a 4-coordinate geometry to seven Li and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.50 Å. Ge is bonded in a 8-coordinate geometry to eight Li and three equivalent Cu atoms.