Materials Data on Li2Si4O7 by Materials Project

Abstract

Li2Si4O7 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.99–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.76–1.85 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Li and two Si atoms. In the second O site, O is bonded in a water-like geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Li and two Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms.