CsLiB6O10 crystallizes in the orthorhombic P222_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(7), and one O(9) atom. Li(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one B(2)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(4)O4 tetrahedra, and  a cornercorner with one B(5)O4 tetrahedra. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(7) atom. In the second B site, B(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. In the third B site, B(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. In the fifth B site, B(5) is bonded to two equivalent O(6) and two equivalent O(7) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(4) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(8) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cs(1), one B(3), and one B(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cs(1), one B(4), and one B(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(3), and one B(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cs(1), one B(2), and one B(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one B(5), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cs(1), one B(1), and one B(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(8) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(6) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(7) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(8) atoms.
CsLiB6O10 crystallizes in the orthorhombic P222_1 space group. Cs(1) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(4), one O(7), and one O(9) atom. The Cs(1)-O(1) bond length is 3.24 Å. The Cs(1)-O(10) bond length is 3.58 Å. The Cs(1)-O(11) bond length is 3.58 Å. The Cs(1)-O(12) bond length is 3.63 Å. The Cs(1)-O(2) bond length is 3.28 Å. The Cs(1)-O(4) bond length is 3.24 Å. The Cs(1)-O(7) bond length is 3.21 Å. The Cs(1)-O(9) bond length is 3.56 Å. Li(1) is bonded to one O(3), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one B(2)O4 tetrahedra,  a cornercorner with one B(3)O4 tetrahedra,  a cornercorner with one B(4)O4 tetrahedra, and  a cornercorner with one B(5)O4 tetrahedra. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(5) bond length is 1.97 Å. The Li(1)-O(6) bond length is 1.97 Å. The Li(1)-O(8) bond length is 2.00 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(5), and one O(7) atom. The B(1)-O(10) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.37 Å. The B(1)-O(7) bond length is 1.36 Å. In the second B site, B(2) is bonded to two equivalent O(4) and two equivalent O(8) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. Both B(2)-O(4) bond lengths are 1.48 Å. Both B(2)-O(8) bond lengths are 1.48 Å. In the third B site, B(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. Both B(3)-O(1) bond lengths are 1.48 Å. Both B(3)-O(3) bond lengths are 1.48 Å. In the fourth B site, B(4) is bonded to two equivalent O(2) and two equivalent O(5) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. Both B(4)-O(2) bond lengths are 1.48 Å. Both B(4)-O(5) bond lengths are 1.48 Å. In the fifth B site, B(5) is bonded to two equivalent O(6) and two equivalent O(7) atoms to form BO4 tetrahedra that share corners with two equivalent Li(1)O4 trigonal pyramids. Both B(5)-O(6) bond lengths are 1.48 Å. Both B(5)-O(7) bond lengths are 1.48 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(9) atom. The B(6)-O(1) bond length is 1.36 Å. The B(6)-O(6) bond length is 1.37 Å. The B(6)-O(9) bond length is 1.40 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(4) atom. The B(7)-O(11) bond length is 1.40 Å. The B(7)-O(3) bond length is 1.37 Å. The B(7)-O(4) bond length is 1.36 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(8) atom. The B(8)-O(12) bond length is 1.40 Å. The B(8)-O(2) bond length is 1.37 Å. The B(8)-O(8) bond length is 1.37 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Cs(1), one B(3), and one B(6) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Cs(1), one B(4), and one B(8) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one B(3), and one B(7) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Cs(1), one B(2), and one B(7) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one B(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one B(5), and one B(6) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Cs(1), one B(1), and one B(5) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one B(2), and one B(8) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(6) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(1) atoms. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(7) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to two equivalent Cs(1) and two equivalent B(8) atoms.