Materials Data on Li4ZrGe2 by Materials Project

Abstract

ZrLi4Ge2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Li and three equivalent Ge atoms. All Li–Li bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.66 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li, three equivalent Zr, and four equivalent Ge atoms. All Li–Zr bond lengths are 3.15 Å. There are one shorter (2.67 Å) and three longer (2.71 Å) Li–Ge bond lengths. Zr is bonded in a distorted linear geometry to six equivalent Li and two equivalent Ge atoms. Both Zr–Ge bond lengths are 2.67 Å. Ge is bonded to seven Li and one Zr atom to form a mixture of distorted corner and edge-sharing GeLi7Zr hexagonal bipyramids.