Materials Data on Li9Ge4 by Materials Project

Abstract

Li9Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li9Ge4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Ge atoms. Both Li–Li bond lengths are 2.80 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Ge atoms. The Li–Li bond length is 2.73 Å. There are one shorter (2.72 Å) and two longer (2.73 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Ge atoms. There are a spread of Li–Li bond distances ranging from 2.72–2.81 Å. There are a spread of Li–Ge bond distances ranging from 3.03–3.23 Å. In the fourth Li site, Li is bonded to three equivalent Li and four Ge atoms to form distorted edge-sharing LiLi3Ge4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.52–2.75 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li and four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to ten Li atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to ten Li and one Ge atom. The Ge–Ge bond length is 2.41 Å.