Li3Cs2B5O10 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Li(2), and one B(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Li(1), one Li(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cs(1), one Cs(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(2), one Li(2), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), two equivalent Li(2), and one B(3) atom.
Li3Cs2B5O10 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. Both Cs(1)-O(1) bond lengths are 3.21 Å. Both Cs(1)-O(2) bond lengths are 3.48 Å. Both Cs(1)-O(3) bond lengths are 3.44 Å. Both Cs(1)-O(5) bond lengths are 3.19 Å. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Cs(2)-O(3) bond lengths are 3.09 Å. Both Cs(2)-O(4) bond lengths are 3.32 Å. Both Cs(2)-O(5) bond lengths are 3.38 Å. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)-O(1) bond lengths are 1.89 Å. Both Li(1)-O(2) bond lengths are 2.20 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(4), and two equivalent O(5) atoms. The Li(2)-O(1) bond length is 1.90 Å. The Li(2)-O(2) bond length is 2.54 Å. The Li(2)-O(4) bond length is 2.13 Å. There is one shorter (2.03 Å) and one longer (2.06 Å) Li(2)-O(5) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a tetrahedral geometry to two equivalent O(2) and two equivalent O(3) atoms. Both B(1)-O(2) bond lengths are 1.50 Å. Both B(1)-O(3) bond lengths are 1.47 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(2)-O(1) bond length is 1.33 Å. The B(2)-O(3) bond length is 1.40 Å. The B(2)-O(4) bond length is 1.43 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. The B(3)-O(2) bond length is 1.40 Å. The B(3)-O(4) bond length is 1.42 Å. The B(3)-O(5) bond length is 1.34 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Cs(1), one Li(1), one Li(2), and one B(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Li(1), one Li(2), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Cs(1), one Cs(2), one B(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cs(2), one Li(2), one B(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Cs(1), one Cs(2), two equivalent Li(2), and one B(3) atom.