Materials Data on Li5Tl2 by Materials Project

Abstract

Li5Tl2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li5Tl2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Tl atoms. There are six shorter (2.90 Å) and two longer (2.98 Å) Li–Li bond lengths. All Li–Tl bond lengths are 3.32 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.95 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Tl4 tetrahedra. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–Tl bond lengths. Tl is bonded in a 7-coordinate geometry to ten Li atoms.