Materials Data on Li7Si3 by Materials Project

Abstract

Li7Si3 crystallizes in the trigonal P3_212 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.70–2.74 Å. There are two shorter (3.04 Å) and four longer (3.09 Å) Li–Si bond lengths. In the second Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.71–2.74 Å. There are a spread of Li–Si bond distances ranging from 3.04–3.10 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to three Li and four Si atoms. The Li–Li bond length is 2.58 Å. There are a spread of Li–Si bond distances ranging from 2.56–2.83 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to two Li and four Si atoms. Both Li–Li bond lengths are 2.66 Å. There are a spread of Li–Si bond distances ranging from 2.68–3.03 Å. In the fifth Li site, Li is bonded to two Li and four Si atoms to form a mixture of distorted face and corner-sharing LiLi2Si4 tetrahedra. There are a spread of Li–Si bond distances ranging from 2.63–2.81 Å. In the sixth Li site, Li is bonded in a 3-coordinate geometry to five Li and six Si atoms. There are a spread of Li–Li bond distances ranging from 2.58–2.62 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.95 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to three Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.81 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to five Li and six Si atoms. The Li–Li bond length is 2.62 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.94 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to eleven Li atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to twelve Li and one Si atom. The Si–Si bond length is 2.35 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eleven Li atoms.