Materials Data on Li22Si5 by Materials Project

Li22Si5 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.32 Å. All Li–Si bond lengths are 2.85 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.47 Å) and four longer (2.68 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.44 Å) and four longer (2.64 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.49 Å. All Li–Si bond lengths are 2.69 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to eight Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.11 Å. All Li–Si bond lengths are 3.02 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are two shorter (2.69 Å) and one longer (2.93 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li and three Si atoms. The Li–Li bond length is 2.55 Å. There are a spread of Li–Si bond distances ranging from 2.69–3.02 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Si atoms. All Li–Si bond lengths are 2.78 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to one Li and three Si atoms. The Li–Li bond length is 2.72 Å. There are two shorter (2.64 Å) and one longer (3.02 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Si atoms. There are one shorter (2.70 Å) and three longer (2.78 Å) Li–Si bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Li–Si bond distances ranging from 2.77–3.05 Å. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.99 Å) Li–Si bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven 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 8-coordinate geometry to thirteen Li atoms.