Materials Data on Li12Si7 by Materials Project

Abstract

Li12Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three Si+1.71- atoms. There are two shorter (2.64 Å) and one longer (2.95 Å) Li–Si bond lengths. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.63–2.88 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.65–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.97 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.57–3.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.59–2.80 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.62–2.81 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.82 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.79 Å. In the tenth Li1+ site, Li1+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.82–3.11 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.64–2.87 Å. In the twelfth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and five Si+1.71- atoms. The Li–Li bond length is 2.40 Å. There are a spread of Li–Si bond distances ranging from 2.67–2.92 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five Si+1.71- atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.83 Å. There are nine inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. There are one shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.37 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to nine Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.37 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to ten Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to nine Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.39 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to ten Li1+ and one Si+1.71- atom. The Si–Si bond length is 2.37 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to seven Li1+ and three Si+1.71- atoms. In the eighth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Li1+ and two Si+1.71- atoms. The Si–Si bond length is 2.38 Å. In the ninth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to nine Li1+ and two Si+1.71- atoms.