LiBO4 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom.
LiBO4 crystallizes in the orthorhombic Pbca space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with four equivalent B(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.05 Å. B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form BO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.45 Å. The B(1)-O(2) bond length is 1.42 Å. The B(1)-O(3) bond length is 1.43 Å. The B(1)-O(4) bond length is 1.45 Å. There are four inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one B(1) atom. In the second O site, O(4) is bonded in a bent 150 degrees geometry to one Li(1) and one B(1) atom. In the third O site, O(1) is bonded in a bent 120 degrees geometry to one Li(1) and one B(1) atom. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one B(1) atom.