Li2FeBO4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. In the second Li site, Li(2) 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 Fe(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and 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(2)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra.
Li2FeBO4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Li(1)-O(1) bond length is 2.26 Å. The Li(1)-O(2) bond length is 1.93 Å. The Li(1)-O(3) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.05 Å. In the second Li site, Li(2) 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 Fe(1)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. The Li(2)-O(1) bond length is 1.94 Å. The Li(2)-O(2) bond length is 1.92 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(4) bond length is 1.99 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form FeO4 tetrahedra that share corners with four equivalent Li(2)O4 tetrahedra and corners with four equivalent B(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 1.89 Å. The Fe(1)-O(2) bond length is 1.88 Å. The Fe(1)-O(3) bond length is 1.92 Å. The Fe(1)-O(4) bond length is 1.92 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(2)O4 tetrahedra and corners with four equivalent Fe(1)O4 tetrahedra. The B(1)-O(1) bond length is 1.50 Å. The B(1)-O(2) bond length is 1.50 Å. The B(1)-O(3) bond length is 1.50 Å. The B(1)-O(4) bond length is 1.50 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB tetrahedra.