KLi3 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form a mixture of edge, face, and corner-sharing KLi12 cuboctahedra. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent K(1) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent K(1) atoms.
KLi3 crystallizes in the tetragonal I4/mmm space group. K(1) is bonded to four equivalent Li(2) and eight equivalent Li(1) atoms to form a mixture of edge, face, and corner-sharing KLi12 cuboctahedra. All K(1)-Li(2) bond lengths are 3.46 Å. All K(1)-Li(1) bond lengths are 3.60 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent K(1) atoms. In the second Li site, Li(2) is bonded in a square co-planar geometry to four equivalent K(1) atoms.