Li2Fe3(BO3)3 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids and corners with two equivalent Fe(3)O5 square pyramids. In the second Li site, Li(2) is bonded to one O(11), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids and corners with two equivalent Fe(3)O5 square pyramids. In the third Li site, Li(3) is bonded to one O(10), one O(13), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and corners with two equivalent Li(4)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(14), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and corners with two equivalent Li(3)O4 tetrahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(2), one O(3), and one O(6) atom. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(2)O5 square pyramids. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(3)O5 square pyramids. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(5), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(7) atom. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one B(5) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiFe2B tetrahedra. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(2), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(4) atom. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Fe(3), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra, corners with two equivalent O(15)Li2FeB tetrahedra, and  an edgeedge with one O(5)LiFe2B tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Fe(3), and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(5)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(15)Li2FeB tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) and one B(2) atom. In the thirteenth O site, O(13) is bonded to one Li(3), two equivalent Fe(1), and one B(5) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(15)Li2FeB tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), two equivalent Fe(1), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(5)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(15)Li2FeB tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and corners with two equivalent O(2)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Fe(2), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(15)Li2FeB tetrahedra.
Li2Fe3(BO3)3 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(7), and two equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids and corners with two equivalent Fe(3)O5 square pyramids. The Li(1)-O(2) bond length is 2.11 Å. The Li(1)-O(7) bond length is 2.10 Å. Both Li(1)-O(1) bond lengths are 1.91 Å. In the second Li site, Li(2) is bonded to one O(11), one O(5), and two equivalent O(6) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids and corners with two equivalent Fe(3)O5 square pyramids. The Li(2)-O(11) bond length is 1.95 Å. The Li(2)-O(5) bond length is 2.01 Å. Both Li(2)-O(6) bond lengths are 2.00 Å. In the third Li site, Li(3) is bonded to one O(10), one O(13), and two equivalent O(15) atoms to form LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and corners with two equivalent Li(4)O4 tetrahedra. The Li(3)-O(10) bond length is 1.99 Å. The Li(3)-O(13) bond length is 2.14 Å. Both Li(3)-O(15) bond lengths are 1.97 Å. In the fourth Li site, Li(4) is bonded to one O(14), one O(9), and two equivalent O(15) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Fe(2)O5 square pyramids, corners with two equivalent Fe(3)O5 square pyramids, and corners with two equivalent Li(3)O4 tetrahedra. The Li(4)-O(14) bond length is 2.12 Å. The Li(4)-O(9) bond length is 1.99 Å. Both Li(4)-O(15) bond lengths are 1.95 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(2), one O(3), and one O(6) atom. The Fe(1)-O(13) bond length is 2.09 Å. The Fe(1)-O(14) bond length is 2.07 Å. The Fe(1)-O(2) bond length is 2.06 Å. The Fe(1)-O(3) bond length is 2.06 Å. The Fe(1)-O(6) bond length is 1.86 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(15), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(2)O5 square pyramids. The Fe(2)-O(11) bond length is 2.11 Å. The Fe(2)-O(12) bond length is 2.07 Å. The Fe(2)-O(15) bond length is 2.05 Å. The Fe(2)-O(7) bond length is 2.07 Å. The Fe(2)-O(8) bond length is 2.06 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(3)O5 square pyramids. The Fe(3)-O(1) bond length is 2.00 Å. The Fe(3)-O(10) bond length is 2.16 Å. The Fe(3)-O(4) bond length is 2.04 Å. The Fe(3)-O(5) bond length is 2.09 Å. The Fe(3)-O(9) bond length is 2.12 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(11), one O(3), and one O(9) atom. The B(1)-O(11) bond length is 1.38 Å. The B(1)-O(3) bond length is 1.42 Å. The B(1)-O(9) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(2) atom. The B(2)-O(10) bond length is 1.38 Å. The B(2)-O(12) bond length is 1.36 Å. The B(2)-O(2) bond length is 1.45 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(6) atom. The B(3)-O(1) bond length is 1.35 Å. The B(3)-O(15) bond length is 1.38 Å. The B(3)-O(6) bond length is 1.43 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(14), one O(5), and one O(8) atom. The B(4)-O(14) bond length is 1.43 Å. The B(4)-O(5) bond length is 1.37 Å. The B(4)-O(8) bond length is 1.36 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(4), and one O(7) atom. The B(5)-O(13) bond length is 1.43 Å. The B(5)-O(4) bond length is 1.36 Å. The B(5)-O(7) bond length is 1.37 Å. There are fifteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one B(3) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2B tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one B(5) atom. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(3), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLiFe2B tetrahedra. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(2), one Fe(1), and one B(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(2), and one B(5) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(4) atom. In the ninth O site, O(9) is bonded to one Li(4), two equivalent Fe(3), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra, corners with two equivalent O(15)Li2FeB tetrahedra, and  an edgeedge with one O(5)LiFe2B tetrahedra. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(3), two equivalent Fe(3), and one B(2) atom. In the eleventh O site, O(11) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(5)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(15)Li2FeB tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe(2) and one B(2) atom. In the thirteenth O site, O(13) is bonded to one Li(3), two equivalent Fe(1), and one B(5) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(15)Li2FeB tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(2)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(4), two equivalent Fe(1), and one B(4) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(5)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(15)Li2FeB tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and corners with two equivalent O(2)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(4), one Fe(2), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(15)Li2FeB tetrahedra.