Li3Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three 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(5) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing LiO4 trigonal pyramids. Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. 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(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the second 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 third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom.
Li3Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three 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(5) atom. The Li(1)-O(1) bond length is 2.14 Å. The Li(1)-O(2) bond length is 1.95 Å. The Li(1)-O(3) bond length is 2.08 Å. The Li(1)-O(5) bond length is 1.89 Å. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form edge-sharing LiO4 tetrahedra. The Li(2)-O(1) bond length is 1.99 Å. The Li(2)-O(2) bond length is 1.98 Å. The Li(2)-O(3) bond length is 2.06 Å. The Li(2)-O(6) bond length is 1.96 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form distorted edge-sharing LiO4 trigonal pyramids. The Li(3)-O(3) bond length is 2.02 Å. The Li(3)-O(4) bond length is 1.92 Å. The Li(3)-O(5) bond length is 1.86 Å. The Li(3)-O(6) bond length is 1.90 Å. Fe(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. The Fe(1)-O(1) bond length is 2.04 Å. The Fe(1)-O(2) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.31 Å. The Fe(1)-O(5) bond length is 2.53 Å. The Fe(1)-O(6) bond length is 2.04 Å. There is one shorter (2.16 Å) and one longer (2.21 Å) Fe(1)-O(4) bond length. 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(3) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(5) bond length is 1.36 Å. The B(2)-O(6) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the second 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 third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(3) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom.