CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to two equivalent I(2), two equivalent I(4), and four equivalent I(3) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(2), one I(3), and two equivalent I(1) atoms to form corner-sharing LiI4 tetrahedra. In the second Li site, Li(2) is bonded to one I(1), one I(2), and two equivalent I(4) atoms to form corner-sharing LiI4 tetrahedra. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Li(2), and two equivalent Li(1) atoms. In the second I site, I(2) is bonded in a distorted water-like geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), and one Li(2) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), four equivalent Cs(2), and one Li(1) atom. In the fourth I site, I(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(2) atoms.
CsLiI2 crystallizes in the orthorhombic Cmc2_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), two equivalent I(3), and two equivalent I(4) atoms. Both Cs(1)-I(1) bond lengths are 4.00 Å. Both Cs(1)-I(2) bond lengths are 3.96 Å. Both Cs(1)-I(3) bond lengths are 4.06 Å. Both Cs(1)-I(4) bond lengths are 4.03 Å. In the second Cs site, Cs(2) is bonded in a distorted body-centered cubic geometry to two equivalent I(2), two equivalent I(4), and four equivalent I(3) atoms. Both Cs(2)-I(2) bond lengths are 4.05 Å. Both Cs(2)-I(4) bond lengths are 4.01 Å. There are two shorter (4.10 Å) and two longer (4.27 Å) Cs(2)-I(3) bond lengths. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(2), one I(3), and two equivalent I(1) atoms to form corner-sharing LiI4 tetrahedra. The Li(1)-I(2) bond length is 2.84 Å. The Li(1)-I(3) bond length is 2.77 Å. Both Li(1)-I(1) bond lengths are 2.84 Å. In the second Li site, Li(2) is bonded to one I(1), one I(2), and two equivalent I(4) atoms to form corner-sharing LiI4 tetrahedra. The Li(2)-I(1) bond length is 2.77 Å. The Li(2)-I(2) bond length is 2.79 Å. Both Li(2)-I(4) bond lengths are 2.84 Å. There are four inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cs(1), one Li(2), and two equivalent Li(1) atoms. In the second I site, I(2) is bonded in a distorted water-like geometry to two equivalent Cs(1), two equivalent Cs(2), one Li(1), and one Li(2) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(1), four equivalent Cs(2), and one Li(1) atom. In the fourth I site, I(4) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Li(2) atoms.