Materials Data on Li4Si2O7 by Materials Project

Abstract

Li4Si2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.03 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Si atom. In the third O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Li and one Si atom.