Li3In is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent In(1) atoms to form distorted LiLi8In4 cuboctahedra that share corners with twelve equivalent Li(1)Li8In4 cuboctahedra, edges with eight equivalent Li(1)Li8In4 cuboctahedra, edges with eight equivalent In(1)Li12 cuboctahedra, faces with four equivalent In(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8In4 cuboctahedra. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent In(1) atoms. In(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form InLi12 cuboctahedra that share corners with four equivalent In(1)Li12 cuboctahedra, edges with eight equivalent In(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8In4 cuboctahedra, faces with four equivalent In(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8In4 cuboctahedra.
Li3In is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent Li(1), four equivalent Li(2), and four equivalent In(1) atoms to form distorted LiLi8In4 cuboctahedra that share corners with twelve equivalent Li(1)Li8In4 cuboctahedra, edges with eight equivalent Li(1)Li8In4 cuboctahedra, edges with eight equivalent In(1)Li12 cuboctahedra, faces with four equivalent In(1)Li12 cuboctahedra, and faces with ten equivalent Li(1)Li8In4 cuboctahedra. All Li(1)-Li(1) bond lengths are 2.94 Å. All Li(1)-Li(2) bond lengths are 2.97 Å. All Li(1)-In(1) bond lengths are 2.97 Å. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to eight equivalent Li(1) and four equivalent In(1) atoms. All Li(2)-In(1) bond lengths are 2.94 Å. In(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form InLi12 cuboctahedra that share corners with four equivalent In(1)Li12 cuboctahedra, edges with eight equivalent In(1)Li12 cuboctahedra, edges with sixteen equivalent Li(1)Li8In4 cuboctahedra, faces with four equivalent In(1)Li12 cuboctahedra, and faces with eight equivalent Li(1)Li8In4 cuboctahedra.