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 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. 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(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), 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 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. The Li(1)-O(1) bond length is 2.07 Å. The Li(1)-O(2) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.39 Å. The Li(1)-O(4) bond length is 2.02 Å. The Li(1)-O(6) bond length is 2.10 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. The Li(2)-O(1) bond length is 2.51 Å. The Li(2)-O(4) bond length is 2.10 Å. The Li(2)-O(5) bond length is 1.98 Å. The Li(2)-O(6) bond length is 1.97 Å. There is one shorter (2.04 Å) and one longer (2.43 Å) Li(2)-O(3) bond length. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. The Li(3)-O(1) bond length is 2.06 Å. The Li(3)-O(2) bond length is 1.93 Å. The Li(3)-O(4) bond length is 2.29 Å. The Li(3)-O(6) bond length is 2.04 Å. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. The Fe(1)-O(1) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 1.99 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 2.19 Å. The Fe(1)-O(6) bond length is 2.43 Å. There is one shorter (2.21 Å) and one longer (2.25 Å) Fe(1)-O(5) 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 1.40 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.38 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 1.39 Å. The B(2)-O(5) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.37 Å. There are six 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 Li(3), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom.