LiFeBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  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(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one 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(2), one O(3), and one O(6) 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(5) atom. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one B(2) atom. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom.
LiFeBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(1)-O(2) bond length is 2.00 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(5) bond length is 2.04 Å. The Li(1)-O(6) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  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(2)-O(1) bond length is 1.98 Å. The Li(2)-O(4) bond length is 1.94 Å. The Li(2)-O(5) bond length is 1.98 Å. The Li(2)-O(6) bond length is 2.08 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(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.26 Å. The Fe(1)-O(2) bond length is 2.09 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(4) bond length is 2.26 Å. The Fe(1)-O(6) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(2) bond length is 2.22 Å. The Fe(2)-O(3) bond length is 2.30 Å. The Fe(2)-O(4) bond length is 2.10 Å. The Fe(2)-O(5) bond length is 2.00 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(6) atom. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.39 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(1), one O(4), and one O(5) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(5) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one B(2) atom. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom.