LiFe2(BO3)2 crystallizes in the monoclinic Cc space group. 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  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Fe(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(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom.
LiFe2(BO3)2 crystallizes in the monoclinic Cc space group. 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  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.97 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.05 Å. The Li(1)-O(4) bond length is 1.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 1.88 Å. The Fe(1)-O(2) bond length is 2.14 Å. The Fe(1)-O(3) bond length is 2.11 Å. The Fe(1)-O(5) bond length is 1.96 Å. The Fe(1)-O(6) bond length is 1.93 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(2)-O(2) bond length is 2.03 Å. The Fe(2)-O(3) bond length is 2.07 Å. The Fe(2)-O(4) bond length is 1.91 Å. The Fe(2)-O(5) bond length is 2.06 Å. The Fe(2)-O(6) bond length is 2.05 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(5), and one O(6) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(5) bond length is 1.37 Å. The B(1)-O(6) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(3) bond length is 1.39 Å. The B(2)-O(4) 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 non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom.