LiFe4(BO3)4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(7) atom to form distorted edge-sharing FeO5 trigonal bipyramids. There are four 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(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(3) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(6), and one O(8) atom. There are twelve 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 tetrahedral geometry to one Li(1), one Fe(1), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(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(3), one Fe(4), 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(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(4) atom.
LiFe4(BO3)4 crystallizes in the monoclinic Pc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 2.25 Å. The Li(1)-O(3) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.02 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 1.97 Å. The Fe(1)-O(2) bond length is 2.21 Å. The Fe(1)-O(4) bond length is 2.27 Å. The Fe(1)-O(6) bond length is 2.09 Å. The Fe(1)-O(8) bond length is 2.06 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 1.95 Å. The Fe(2)-O(3) bond length is 1.93 Å. The Fe(2)-O(4) bond length is 1.97 Å. The Fe(2)-O(6) bond length is 2.00 Å. The Fe(2)-O(7) bond length is 2.09 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(2), one O(5), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Fe(3)-O(11) bond length is 2.04 Å. The Fe(3)-O(2) bond length is 2.02 Å. The Fe(3)-O(5) bond length is 2.08 Å. The Fe(3)-O(8) bond length is 1.99 Å. The Fe(3)-O(9) bond length is 1.87 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(12), one O(5), and one O(7) atom to form distorted edge-sharing FeO5 trigonal bipyramids. The Fe(4)-O(10) bond length is 2.05 Å. The Fe(4)-O(11) bond length is 2.10 Å. The Fe(4)-O(12) bond length is 1.84 Å. The Fe(4)-O(5) bond length is 1.99 Å. The Fe(4)-O(7) bond length is 1.97 Å. There are four 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(7) atom. The B(1)-O(1) bond length is 1.35 Å. The B(1)-O(5) bond length is 1.41 Å. The B(1)-O(7) bond length is 1.40 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(4), and one O(9) atom. The B(2)-O(10) bond length is 1.40 Å. The B(2)-O(4) bond length is 1.41 Å. The B(2)-O(9) bond length is 1.34 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(2), and one O(3) atom. The B(3)-O(11) bond length is 1.40 Å. The B(3)-O(2) bond length is 1.40 Å. The B(3)-O(3) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(6), and one O(8) atom. The B(4)-O(12) bond length is 1.36 Å. The B(4)-O(6) bond length is 1.40 Å. The B(4)-O(8) bond length is 1.39 Å. There are twelve 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 tetrahedral geometry to one Li(1), one Fe(1), one Fe(3), and one B(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(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(3), one Fe(4), 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(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Fe(4) and one B(4) atom.