Materials Data on Li3GeO4 by Materials Project

Abstract

Li3GeO4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent GeO4 tetrahedra, and edges with two equivalent LiO4 tetrahedra. There are three shorter (1.98 Å) and one longer (2.04 Å) Li–O bond lengths. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with twelve LiO4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Ge–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and one Ge atom to form a mixture of corner and edge-sharing OLi3Ge tetrahedra. In the second O site, O is bonded to three Li and one Ge atom to form corner-sharing OLi3Ge tetrahedra. In the third O site, O is bonded to three Li and one Ge atom to form a mixture of corner and edge-sharing OLi3Ge trigonal pyramids.