LiFeB2O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(5) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. 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(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(2) atom.
LiFeB2O5 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Li(1)-O(1) bond lengths are 2.08 Å. Both Li(1)-O(2) bond lengths are 2.47 Å. Both Li(1)-O(3) bond lengths are 2.14 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(4) and two equivalent O(5) atoms. Both Li(2)-O(4) bond lengths are 1.97 Å. Both Li(2)-O(5) bond lengths are 2.10 Å. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. The Fe(1)-O(1) bond length is 1.88 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 1.90 Å. 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(5) atom. The B(1)-O(1) bond length is 1.37 Å. The B(1)-O(2) bond length is 1.36 Å. The B(1)-O(5) bond length is 1.42 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.36 Å. The B(2)-O(4) bond length is 1.37 Å. The B(2)-O(5) bond length is 1.43 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(2) atom.