Cs3Li2I5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent I(1), two equivalent I(4), and three equivalent I(5) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one I(4), one I(5), two equivalent I(3), and four equivalent I(2) atoms. In the third Cs site, Cs(3) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), and four equivalent I(3) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(1), one I(3), and two equivalent I(4) 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(5) atoms to form corner-sharing LiI4 tetrahedra. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), one Li(1), and one Li(2) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to two equivalent Cs(3), four equivalent Cs(2), and one Li(2) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(3), and one Li(1) atom. In the fourth I site, I(4) is bonded in a distorted bent 120 degrees geometry to one Cs(2), two equivalent Cs(1), and two equivalent Li(1) atoms. In the fifth I site, I(5) is bonded in a distorted bent 120 degrees geometry to one Cs(2), three equivalent Cs(1), and two equivalent Li(2) atoms.
Cs3Li2I5 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 7-coordinate geometry to two equivalent I(1), two equivalent I(4), and three equivalent I(5) atoms. Both Cs(1)-I(1) bond lengths are 3.80 Å. Both Cs(1)-I(4) bond lengths are 3.93 Å. There are two shorter (3.95 Å) and one longer (4.23 Å) Cs(1)-I(5) bond length. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to one I(4), one I(5), two equivalent I(3), and four equivalent I(2) atoms. The Cs(2)-I(4) bond length is 4.10 Å. The Cs(2)-I(5) bond length is 4.10 Å. Both Cs(2)-I(3) bond lengths are 3.91 Å. There are two shorter (3.87 Å) and two longer (4.30 Å) Cs(2)-I(2) bond lengths. In the third Cs site, Cs(3) is bonded in a body-centered cubic geometry to two equivalent I(1), two equivalent I(2), and four equivalent I(3) atoms. Both Cs(3)-I(1) bond lengths are 3.88 Å. Both Cs(3)-I(2) bond lengths are 3.93 Å. There are two shorter (3.97 Å) and two longer (4.05 Å) Cs(3)-I(3) bond lengths. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one I(1), one I(3), and two equivalent I(4) atoms to form corner-sharing LiI4 tetrahedra. The Li(1)-I(1) bond length is 2.78 Å. The Li(1)-I(3) bond length is 2.76 Å. Both Li(1)-I(4) bond lengths are 2.81 Å. In the second Li site, Li(2) is bonded to one I(1), one I(2), and two equivalent I(5) 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 2.75 Å. Both Li(2)-I(5) bond lengths are 2.83 Å. There are five inequivalent I sites. In the first I site, I(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), two equivalent Cs(3), one Li(1), and one Li(2) atom. In the second I site, I(2) is bonded in a distorted single-bond geometry to two equivalent Cs(3), four equivalent Cs(2), and one Li(2) atom. In the third I site, I(3) is bonded in a distorted single-bond geometry to two equivalent Cs(2), four equivalent Cs(3), and one Li(1) atom. In the fourth I site, I(4) is bonded in a distorted bent 120 degrees geometry to one Cs(2), two equivalent Cs(1), and two equivalent Li(1) atoms. In the fifth I site, I(5) is bonded in a distorted bent 120 degrees geometry to one Cs(2), three equivalent Cs(1), and two equivalent Li(2) atoms.