DOI: 10.17188/1676571
title: Materials Data on Li22Tl5 by Materials Project

description: Li22Tl5 crystallizes in the cubic F-43m 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 Tl atoms. All Li–Li bond lengths are 2.66 Å. All Li–Tl bond lengths are 3.03 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight Li atoms. There are four shorter (2.77 Å) and four longer (2.88 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 (2.75 Å) and four longer (2.79 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Li–Li bond lengths are 2.70 Å. All Li–Tl bond lengths are 2.89 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to eight Li and three equivalent Tl atoms. There are a spread of Li–Li bond distances ranging from 2.78–3.18 Å. All Li–Tl bond lengths are 3.30 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to six Li and three Tl atoms. There are a spread of Li–Li bond distances ranging from 2.86–2.92 Å. There are two shorter (2.92 Å) and one longer (3.12 Å) Li–Tl bond lengths. In the seventh Li site, Li is bonded in a 1-coordinate geometry to two equivalent Li and three Tl atoms. Both Li–Li bond lengths are 2.86 Å. There are one shorter (2.90 Å) and two longer (3.21 Å) Li–Tl bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.93 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to four Li and two Tl atoms. Both Li–Li bond lengths are 2.87 Å. There are one shorter (2.79 Å) and one longer (2.84 Å) Li–Tl bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.92 Å. In the eleventh Li site, Li is bonded in a 2-coordinate geometry to six Li and three Tl atoms. There are a spread of Li–Li bond distances ranging from 2.87–2.90 Å. There are a spread of Li–Tl bond distances ranging from 2.85–3.17 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Tl atoms. All Li–Li bond lengths are 2.83 Å. All Li–Tl bond lengths are 2.92 Å. In the thirteenth Li site, Li is bonded in a 8-coordinate geometry to four Li and four Tl atoms. All Li–Li bond lengths are 2.74 Å. There are one shorter (2.85 Å) and three longer (2.95 Å) Li–Tl bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Tl atoms. There are a spread of Li–Tl bond distances ranging from 2.93–3.27 Å. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Tl atoms. There are one shorter (2.89 Å) and three longer (3.23 Å) Li–Tl bond lengths. In the sixteenth Li site, Li is bonded in a 2-coordinate geometry to four Li and two equivalent Tl atoms. Both Li–Tl bond lengths are 2.91 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Tl site, Tl is bonded in a distorted body-centered cubic geometry to fourteen Li atoms. In the third Tl site, Tl is bonded in a 8-coordinate geometry to twelve Li atoms. In the fourth Tl site, Tl is bonded in a 8-coordinate geometry to thirteen Li atoms.