Li2Tl crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Tl(1) atoms to form a mixture of distorted edge and face-sharing LiLi4Tl4 tetrahedra. In the second Li site, Li(2) is bonded in a 13-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and seven equivalent Tl(1) atoms. Tl(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and seven equivalent Li(2) atoms.
Li2Tl crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(2) and four equivalent Tl(1) atoms to form a mixture of distorted edge and face-sharing LiLi4Tl4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.96 Å) Li(1)-Li(2) bond lengths. There are two shorter (2.79 Å) and two longer (2.87 Å) Li(1)-Tl(1) bond lengths. In the second Li site, Li(2) is bonded in a 13-coordinate geometry to two equivalent Li(2), four equivalent Li(1), and seven equivalent Tl(1) atoms. Both Li(2)-Li(2) bond lengths are 2.91 Å. There are a spread of Li(2)-Tl(1) bond distances ranging from 2.97-3.34 Å. Tl(1) is bonded in a 6-coordinate geometry to four equivalent Li(1) and seven equivalent Li(2) atoms.