Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c 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), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom.
Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c 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), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(2) bond length is 2.30 Å. The Li(1)-O(3) bond length is 2.03 Å. The Li(1)-O(4) bond length is 2.11 Å. The Li(1)-O(5) bond length is 2.09 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(4) bond length is 2.02 Å. The Li(2)-O(6) bond length is 2.33 Å. There is one shorter (1.97 Å) and one longer (2.13 Å) Li(2)-O(3) bond length. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and edges with two equivalent Li(1)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 1.96 Å. The Fe(1)-O(2) bond length is 1.97 Å. The Fe(1)-O(4) bond length is 2.04 Å. The Fe(1)-O(5) bond length is 1.95 Å. The Fe(1)-O(6) bond length is 1.89 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.36 Å. The B(1)-O(5) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.38 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.36 Å. There are six 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(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(2) atom.