Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(22), one O(23), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(10), one O(13), one O(20), and one O(9) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(16), and one O(17) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(7)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(1), one O(21), one O(24), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(22), one O(4), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  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(24), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(6)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(12), one O(2), one O(5), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra,  an edgeedge with one Li(3)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(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(15), one O(18), one O(20), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(18), one O(19), and one O(21) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(14), one O(17), one O(20), and one O(23) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(8)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. In the eighth Fe site, Fe(8) is bonded to one O(17), one O(19), one O(21), one O(23), and one O(3) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(7)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are eight 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(13), one O(6), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(19) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(16), and one O(21) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(22), and one O(23) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(24) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Fe(6), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(8), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), 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(2), one Fe(1), one Fe(2), and one B(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(6), one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(5), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Li(4), one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(5), one Fe(3), and one B(5) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(7), and one B(4) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Fe(5), one Fe(7), and one B(7) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Fe(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(7), one Fe(8), and one B(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(4), one Fe(5), one Fe(7), and one B(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Fe(6), one Fe(8), and one B(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(2), one Fe(7), one Fe(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Fe(2), and one B(8) atom.
Li3Fe4(BO3)4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(19), one O(2), and one O(3) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Fe(8)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Fe(6)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.11 Å. The Li(1)-O(19) bond length is 1.97 Å. The Li(1)-O(2) bond length is 2.01 Å. The Li(1)-O(3) bond length is 1.93 Å. In the second Li site, Li(2) is bonded to one O(22), one O(23), one O(3), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(7)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. The Li(2)-O(22) bond length is 1.91 Å. The Li(2)-O(23) bond length is 1.99 Å. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(6) bond length is 1.93 Å. In the third Li site, Li(3) is bonded to one O(12), one O(13), one O(14), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, corners with two equivalent Fe(7)O5 trigonal bipyramids,  a cornercorner with one Li(4)O4 trigonal pyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(3)-O(12) bond length is 2.11 Å. The Li(3)-O(13) bond length is 1.98 Å. The Li(3)-O(14) bond length is 2.00 Å. The Li(3)-O(8) bond length is 1.99 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(13), one O(20), and one O(9) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(5)O5 trigonal bipyramids, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. The Li(4)-O(10) bond length is 2.08 Å. The Li(4)-O(13) bond length is 2.06 Å. The Li(4)-O(20) bond length is 2.00 Å. The Li(4)-O(9) bond length is 1.95 Å. In the fifth Li site, Li(5) is bonded to one O(11), one O(12), one O(16), and one O(17) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Fe(7)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. The Li(5)-O(11) bond length is 1.99 Å. The Li(5)-O(12) bond length is 1.91 Å. The Li(5)-O(16) bond length is 1.98 Å. The Li(5)-O(17) bond length is 2.02 Å. In the sixth Li site, Li(6) is bonded to one O(1), one O(21), one O(24), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(8)O5 trigonal bipyramid, corners with two equivalent Fe(6)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(6)-O(1) bond length is 2.00 Å. The Li(6)-O(21) bond length is 2.02 Å. The Li(6)-O(24) bond length is 2.02 Å. The Li(6)-O(7) bond length is 2.15 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(2), one O(22), one O(4), one O(6), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Fe(1)-O(2) bond length is 2.33 Å. The Fe(1)-O(22) bond length is 1.98 Å. The Fe(1)-O(4) bond length is 2.22 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 2.09 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(24), one O(4), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(6)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 2.17 Å. The Fe(2)-O(24) bond length is 1.98 Å. The Fe(2)-O(4) bond length is 2.03 Å. The Fe(2)-O(6) bond length is 2.21 Å. The Fe(2)-O(7) bond length is 2.32 Å. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(2), one O(5), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra,  an edgeedge with one Li(3)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 2.13 Å. The Fe(3)-O(12) bond length is 2.01 Å. The Fe(3)-O(2) bond length is 2.05 Å. The Fe(3)-O(5) bond length is 2.27 Å. The Fe(3)-O(8) bond length is 2.20 Å. In the fourth Fe site, Fe(4) is bonded to one O(10), one O(11), one O(16), one O(5), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Li(4)O4 trigonal pyramid,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Fe(4)-O(10) bond length is 2.06 Å. The Fe(4)-O(11) bond length is 2.15 Å. The Fe(4)-O(16) bond length is 1.91 Å. The Fe(4)-O(5) bond length is 1.95 Å. The Fe(4)-O(7) bond length is 1.98 Å. In the fifth Fe site, Fe(5) is bonded to one O(14), one O(15), one O(18), one O(20), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 trigonal pyramids,  an edgeedge with one Fe(6)O5 trigonal bipyramid, and  an edgeedge with one Fe(7)O5 trigonal bipyramid. The Fe(5)-O(14) bond length is 2.11 Å. The Fe(5)-O(15) bond length is 2.01 Å. The Fe(5)-O(18) bond length is 1.92 Å. The Fe(5)-O(20) bond length is 1.97 Å. The Fe(5)-O(9) bond length is 1.91 Å. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(18), one O(19), and one O(21) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(6)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(5)O5 trigonal bipyramid, and  an edgeedge with one Fe(8)O5 trigonal bipyramid. The Fe(6)-O(1) bond length is 2.01 Å. The Fe(6)-O(15) bond length is 2.03 Å. The Fe(6)-O(18) bond length is 2.18 Å. The Fe(6)-O(19) bond length is 2.22 Å. The Fe(6)-O(21) bond length is 2.05 Å. In the seventh Fe site, Fe(7) is bonded to one O(13), one O(14), one O(17), one O(20), and one O(23) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Fe(5)O5 trigonal bipyramid,  an edgeedge with one Fe(8)O5 trigonal bipyramid, and  an edgeedge with one Li(4)O4 trigonal pyramid. The Fe(7)-O(13) bond length is 2.01 Å. The Fe(7)-O(14) bond length is 2.11 Å. The Fe(7)-O(17) bond length is 2.16 Å. The Fe(7)-O(20) bond length is 2.24 Å. The Fe(7)-O(23) bond length is 2.07 Å. In the eighth Fe site, Fe(8) is bonded to one O(17), one O(19), one O(21), one O(23), and one O(3) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Fe(6)O5 trigonal bipyramid,  an edgeedge with one Fe(7)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Fe(8)-O(17) bond length is 2.10 Å. The Fe(8)-O(19) bond length is 2.09 Å. The Fe(8)-O(21) bond length is 2.21 Å. The Fe(8)-O(23) bond length is 2.21 Å. The Fe(8)-O(3) bond length is 2.02 Å. There are eight 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 1.37 Å. The B(1)-O(5) bond length is 1.40 Å. The B(1)-O(7) bond length is 1.41 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 1.43 Å. The B(2)-O(4) bond length is 1.37 Å. The B(2)-O(9) bond length is 1.38 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 1.41 Å. The B(3)-O(2) bond length is 1.39 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(13), one O(6), and one O(8) atom. The B(4)-O(13) bond length is 1.39 Å. The B(4)-O(6) bond length is 1.40 Å. The B(4)-O(8) bond length is 1.39 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(12), one O(17), and one O(19) atom. The B(5)-O(12) bond length is 1.39 Å. The B(5)-O(17) bond length is 1.40 Å. The B(5)-O(19) bond length is 1.39 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(15), one O(16), and one O(21) atom. The B(6)-O(15) bond length is 1.38 Å. The B(6)-O(16) bond length is 1.39 Å. The B(6)-O(21) bond length is 1.39 Å. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(14), one O(22), and one O(23) atom. The B(7)-O(14) bond length is 1.42 Å. The B(7)-O(22) bond length is 1.37 Å. The B(7)-O(23) bond length is 1.39 Å. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(18), one O(20), and one O(24) atom. The B(8)-O(18) bond length is 1.38 Å. The B(8)-O(20) bond length is 1.42 Å. The B(8)-O(24) bond length is 1.36 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Fe(6), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate 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 rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(8), and one B(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), 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(2), one Fe(1), one Fe(2), and one B(4) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(6), one Fe(2), one Fe(4), and one B(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(3), and one B(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(5), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted tetrahedral geometry to one Li(4), one Fe(2), one Fe(4), and one B(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Li(5), one Fe(3), and one B(5) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the thirteenth O site, O(13) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Fe(7), and one B(4) atom. In the fourteenth O site, O(14) is bonded to one Li(3), one Fe(5), one Fe(7), and one B(7) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Fe(5), one Fe(6), and one B(6) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal non-coplanar geometry to one Li(5), one Fe(4), and one B(6) atom. In the seventeenth O site, O(17) is bonded in a distorted rectangular see-saw-like geometry to one Li(5), one Fe(7), one Fe(8), and one B(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Fe(5), one Fe(6), and one B(8) atom. In the nineteenth O site, O(19) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(6), one Fe(8), and one B(5) atom. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(4), one Fe(5), one Fe(7), and one B(8) atom. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(6), one Fe(6), one Fe(8), and one B(6) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one B(7) atom. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(2), one Fe(7), one Fe(8), and one B(7) atom. In the twenty-fourth O site, O(24) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one Fe(2), and one B(8) atom.