LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form LiTl12 cuboctahedra that share corners with four equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Li4Tl8 cuboctahedra. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Li(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Li4Tl8 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with ten equivalent Tl(1)Li4Tl8 cuboctahedra. In the second Tl site, Tl(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Tl(1) atoms.
LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to four equivalent Tl(2) and eight equivalent Tl(1) atoms to form LiTl12 cuboctahedra that share corners with four equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with sixteen equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with eight equivalent Tl(1)Li4Tl8 cuboctahedra. All Li(1)-Tl(2) bond lengths are 3.29 Å. All Li(1)-Tl(1) bond lengths are 3.35 Å. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to four equivalent Li(1), four equivalent Tl(1), and four equivalent Tl(2) atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent Tl(1)Li4Tl8 cuboctahedra, edges with eight equivalent Li(1)Tl12 cuboctahedra, edges with eight equivalent Tl(1)Li4Tl8 cuboctahedra, faces with four equivalent Li(1)Tl12 cuboctahedra, and faces with ten equivalent Tl(1)Li4Tl8 cuboctahedra. All Tl(1)-Tl(1) bond lengths are 3.29 Å. All Tl(1)-Tl(2) bond lengths are 3.35 Å. In the second Tl site, Tl(2) is bonded in a distorted square co-planar geometry to four equivalent Li(1) and eight equivalent Tl(1) atoms.