Materials Data on Li2Ge3O8 by Materials Project

Abstract

Li2Ge3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent GeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent GeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with five LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with five LiO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Li and one Ge atom. In the third O site, O is bonded in a trigonal planar geometry to one Li and two equivalent Ge atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two Ge atoms.