Li2FeBO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, 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 Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. 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 Li(1)O4 tetrahedra, 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(1)O4 tetrahedra, 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(1)O4 tetrahedra, 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 to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB 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 distorted corner-sharing OLi2FeB tetrahedra. 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 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, 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 Li(2)O4 tetrahedra, corners with four equivalent Fe(1)O4 tetrahedra, and corners with four equivalent B(1)O4 tetrahedra. The Li(1)-O(1) bond length is 2.09 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.08 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 Li(1)O4 tetrahedra, 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 1.99 Å. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(3) bond length is 1.93 Å. The Li(2)-O(4) bond length is 2.03 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(1)O4 tetrahedra, 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 1.91 Å. The Fe(1)-O(2) bond length is 1.91 Å. The Fe(1)-O(3) bond length is 1.89 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(1)O4 tetrahedra, 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 1.51 Å. The B(1)-O(2) bond length is 1.50 Å. The B(1)-O(3) bond length is 1.49 Å. The B(1)-O(4) bond length is 1.51 Å. There are four inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) 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 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.