CsLi2I3 crystallizes in the tetragonal P-4m2 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. Li(1) is bonded to two equivalent I(1) and two equivalent I(2) atoms to form corner-sharing LiI4 tetrahedra. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent Li(1) atoms. In the second I site, I(2) is bonded to four equivalent Li(1) atoms to form corner-sharing ILi4 tetrahedra.
CsLi2I3 crystallizes in the tetragonal P-4m2 space group. Cs(1) is bonded in a body-centered cubic geometry to eight equivalent I(1) atoms. All Cs(1)-I(1) bond lengths are 3.94 Å. Li(1) is bonded to two equivalent I(1) and two equivalent I(2) atoms to form corner-sharing LiI4 tetrahedra. Both Li(1)-I(1) bond lengths are 2.81 Å. Both Li(1)-I(2) bond lengths are 2.77 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted water-like geometry to four equivalent Cs(1) and two equivalent Li(1) atoms. In the second I site, I(2) is bonded to four equivalent Li(1) atoms to form corner-sharing ILi4 tetrahedra.