Materials Data on Li2Ge4O9 by Materials Project

Abstract

Li2Ge4O9 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with six GeO4 tetrahedra and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.54 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six GeO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with three equivalent LiO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent LiO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms.