Materials Data on Li13Si4 by Materials Project

Abstract

Li13Si4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to one Li and four Si atoms. The Li–Li bond length is 2.78 Å. There are a spread of Li–Si bond distances ranging from 2.80–3.03 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to six Li and five Si atoms. There are a spread of Li–Li bond distances ranging from 2.55–2.77 Å. There are a spread of Li–Si bond distances ranging from 2.71–2.93 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and four Si atoms. There are a spread of Li–Si bond distances ranging from 2.66–2.89 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to one Li and two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Li–Si bond lengths. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three Si atoms. There are two shorter (2.64 Å) and one longer (2.65 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 3-coordinate geometry to three Si atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a linear geometry to two equivalent Li and two equivalent Si atoms. Both Li–Si bond lengths are 2.50 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to ten Li and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to twelve Li atoms.