Li2FeBO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. 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. 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. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with two equivalent O(1)Li3Fe tetrahedra and corners with four equivalent O(2)Li2FeB tetrahedra. 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 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom.
Li2FeBO4 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. The Li(1)-O(2) bond length is 2.04 Å. There is one shorter (1.90 Å) and one longer (1.94 Å) Li(1)-O(1) bond length. 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. The Li(2)-O(1) bond length is 1.91 Å. The Li(2)-O(2) bond length is 2.01 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(4) bond length is 2.01 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. The Fe(1)-O(1) bond length is 1.81 Å. The Fe(1)-O(2) bond length is 1.98 Å. The Fe(1)-O(3) bond length is 1.94 Å. The Fe(1)-O(4) bond length is 1.94 Å. B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(1)-O(2) bond length is 1.41 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(4) bond length is 1.38 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form OLi3Fe tetrahedra that share corners with two equivalent O(1)Li3Fe tetrahedra and corners with four equivalent O(2)Li2FeB tetrahedra. 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 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one B(1) atom.