DOI: 10.17188/1202713
title: Materials Data on Li4Ge5O12 by Materials Project

description: Li4Ge5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with six GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two GeO6 octahedra, corners with four GeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, corners with two GeO4 tetrahedra, edges with four LiO6 octahedra, and edges with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, edges with three LiO6 octahedra, and edges with six GeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with four GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ge–O bond distances ranging from 1.88–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two LiO6 octahedra, corners with two GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ge–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Ge4+ atoms to form a mixture of corner and edge-sharing OLi2Ge3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ge4+ atoms to form OLi2Ge3 square pyramids that share corners with three OLi3Ge2 square pyramids and edges with five OLi2Ge3 square pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms.