Li2B4O7 crystallizes in the tetragonal I4_1cd space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one B(1), and one B(2) atom to form distorted corner-sharing OLi2B2 tetrahedra. In the second O site, O(4) is bonded in a water-like geometry to two equivalent B(2) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one B(1), and one B(2) atom.
Li2B4O7 crystallizes in the tetragonal I4_1cd space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 1.96 Å. There is one shorter (1.99 Å) and one longer (2.09 Å) Li(1)-O(3) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(2) bond length is 1.37 Å. The B(1)-O(3) bond length is 1.38 Å. In the second B site, B(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. The B(2)-O(1) bond length is 1.45 Å. The B(2)-O(2) bond length is 1.50 Å. The B(2)-O(3) bond length is 1.51 Å. The B(2)-O(4) bond length is 1.44 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded to two equivalent Li(1), one B(1), and one B(2) atom to form distorted corner-sharing OLi2B2 tetrahedra. In the second O site, O(4) is bonded in a water-like geometry to two equivalent B(2) atoms. In the third O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one B(1), and one B(2) atom. In the fourth O site, O(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one B(1), and one B(2) atom.