Materials Data on LiTl3 by Materials Project

Abstract

LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tl atoms to form LiTl12 cuboctahedra that share corners with four equivalent LiTl12 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with eight equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.44 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Li and eight Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with eight equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with ten equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.44 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Tl atoms.