Materials Data on Li17Sn4 by Materials Project

Abstract

Li17Sn4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Sn atoms. Both Li–Li bond lengths are 2.80 Å. There are one shorter (2.88 Å) and two longer (3.00 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. There are a spread of Li–Li bond distances ranging from 2.63–3.00 Å. There are a spread of Li–Sn bond distances ranging from 2.99–3.17 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. Both Li–Li bond lengths are 2.81 Å. There are two shorter (2.89 Å) and one longer (2.94 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.80 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.01 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.83 Å. All Li–Sn bond lengths are 2.88 Å. In the sixth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. The Li–Li bond length is 2.54 Å. There are one shorter (2.92 Å) and three longer (3.12 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. All Li–Li bond lengths are 2.87 Å. There are three shorter (2.95 Å) and one longer (3.03 Å) Li–Sn bond lengths. In the eighth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.81 Å. There are one shorter (2.86 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the ninth Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Sn atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Li–Li bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Li–Sn bond lengths. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.98 Å. In the eleventh Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Sn bond lengths are 2.85 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.96 Å. All Li–Sn bond lengths are 2.99 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.90 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to thirteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to fourteen Li atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Li atoms.