Materials Data on Li21Si5 by Materials Project

Abstract

Li21Si5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.65 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.85 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.70 Å) and three longer (2.87 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.72 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. All Li–Li bond lengths are 2.44 Å. There are one shorter (2.72 Å) and three longer (2.80 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Si atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) Li–Li bond lengths. There are a spread of Li–Si bond distances ranging from 2.83–2.99 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. The Li–Li bond length is 2.69 Å. There are one shorter (2.66 Å) and two longer (2.92 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.66 Å. There are one shorter (2.68 Å) and two longer (2.84 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. All Li–Si bond lengths are 2.76 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.77 Å) and three longer (2.88 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.82 Å. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.65 Å) and three longer (2.90 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.79 Å. In the eleventh Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to twelve Li atoms to form distorted face-sharing SiLi12 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to thirteen Li atoms.