LiFeBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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(3), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), 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 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifth 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(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom.
LiFeBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(3) bond length is 1.96 Å. The Li(1)-O(5) bond length is 1.96 Å. The Li(1)-O(6) bond length is 2.04 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(6) bond length is 1.95 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Fe(1)-O(1) bond length is 2.44 Å. The Fe(1)-O(2) bond length is 2.00 Å. The Fe(1)-O(3) bond length is 2.18 Å. The Fe(1)-O(4) bond length is 2.08 Å. The Fe(1)-O(6) bond length is 2.07 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 distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(2)-O(1) bond length is 1.99 Å. The Fe(2)-O(2) bond length is 2.42 Å. The Fe(2)-O(3) bond length is 2.09 Å. The Fe(2)-O(4) bond length is 2.19 Å. The Fe(2)-O(5) bond length is 2.06 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(3), and one O(5) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. The B(2)-O(2) bond length is 1.40 Å. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.38 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 Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifth 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(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom.