CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(1), two equivalent B(1), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cs(1), one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiCs2O4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(1)Cs2O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and  a faceface with one Li(1)Cs2O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)Cs2O4 tetrahedra. In the third Li site, Li(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), two equivalent O(1), and two equivalent O(2) atoms. B(1) is bonded in a trigonal planar geometry to one Cs(1), one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), one Li(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cs(1), one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one B(1) atom.
CsLi5(BO3)2 crystallizes in the monoclinic C2/c space group. Cs(1) is bonded in a 18-coordinate geometry to two equivalent Li(3), four equivalent Li(1), two equivalent B(1), two equivalent O(2), four equivalent O(1), and four equivalent O(3) atoms. Both Cs(1)-Li(3) bond lengths are 3.59 Å. There are two shorter (3.27 Å) and two longer (3.37 Å) Cs(1)-Li(1) bond lengths. Both Cs(1)-B(1) bond lengths are 3.64 Å. Both Cs(1)-O(2) bond lengths are 3.41 Å. There are two shorter (3.57 Å) and two longer (3.79 Å) Cs(1)-O(1) bond lengths. There are two shorter (3.26 Å) and two longer (3.31 Å) Cs(1)-O(3) bond lengths. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cs(1), one O(1), one O(2), and two equivalent O(3) atoms to form distorted LiCs2O4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(1)Cs2O4 tetrahedra, edges with two equivalent Li(2)O4 tetrahedra, and  a faceface with one Li(1)Cs2O4 tetrahedra. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(2) bond length is 2.05 Å. There is one shorter (1.93 Å) and one longer (2.04 Å) Li(1)-O(3) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)Cs2O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Li(1)Cs2O4 tetrahedra. The Li(2)-O(1) bond length is 1.92 Å. The Li(2)-O(3) bond length is 1.96 Å. Both Li(2)-O(2) bond lengths are 2.00 Å. In the third Li site, Li(3) is bonded in a distorted square co-planar geometry to two equivalent Cs(1), two equivalent O(1), and two equivalent O(2) atoms. Both Li(3)-O(1) bond lengths are 1.98 Å. Both Li(3)-O(2) bond lengths are 1.97 Å. B(1) is bonded in a trigonal planar geometry to one Cs(1), one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.38 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(1), one Li(2), one Li(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cs(1), one Li(1), one Li(3), two equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Cs(1), one Li(2), two equivalent Li(1), and one B(1) atom.