Li4MnFe3(BO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form LiO4 trigonal pyramids 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,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(11), one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. There are twelve 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(4), one Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Fe(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(3), one Fe(1), one Fe(3), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(4), one Mn(1), one Fe(2), and one B(3) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Fe(1), one Fe(3), and one B(4) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(2), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(4) atom.
Li4MnFe3(BO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.04 Å. The Li(1)-O(12) bond length is 1.96 Å. The Li(1)-O(4) bond length is 1.94 Å. The Li(1)-O(6) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form LiO4 trigonal pyramids 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,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Li(2)-O(10) bond length is 1.97 Å. The Li(2)-O(11) bond length is 1.95 Å. The Li(2)-O(5) bond length is 1.96 Å. The Li(2)-O(8) bond length is 2.05 Å. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(3)-O(2) bond length is 1.94 Å. The Li(3)-O(3) bond length is 1.98 Å. The Li(3)-O(5) bond length is 2.04 Å. The Li(3)-O(8) bond length is 1.96 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(12), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(4)-O(1) bond length is 1.95 Å. The Li(4)-O(12) bond length is 2.05 Å. The Li(4)-O(7) bond length is 1.97 Å. The Li(4)-O(9) bond length is 1.94 Å. Mn(1) is bonded to one O(11), one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Mn(1)-O(11) bond length is 2.52 Å. The Mn(1)-O(2) bond length is 2.07 Å. The Mn(1)-O(6) bond length is 2.20 Å. The Mn(1)-O(7) bond length is 2.10 Å. The Mn(1)-O(8) bond length is 2.09 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Fe(3)O5 trigonal bipyramids. The Fe(1)-O(10) bond length is 2.07 Å. The Fe(1)-O(12) bond length is 2.08 Å. The Fe(1)-O(3) bond length is 2.20 Å. The Fe(1)-O(4) bond length is 1.99 Å. The Fe(1)-O(9) bond length is 2.51 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O4 trigonal pyramid. The Fe(2)-O(11) bond length is 1.99 Å. The Fe(2)-O(2) bond length is 2.42 Å. The Fe(2)-O(5) bond length is 2.07 Å. The Fe(2)-O(6) bond length is 2.09 Å. The Fe(2)-O(7) bond length is 2.20 Å. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(3), one O(4), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  a cornercorner with one Li(3)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Fe(3)-O(1) bond length is 2.09 Å. The Fe(3)-O(10) bond length is 2.19 Å. The Fe(3)-O(3) bond length is 2.07 Å. The Fe(3)-O(4) bond length is 2.51 Å. The Fe(3)-O(9) bond length is 2.00 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(2), and one O(3) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(2) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.38 Å. The B(2)-O(6) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The B(3)-O(7) bond length is 1.40 Å. The B(3)-O(8) bond length is 1.38 Å. The B(3)-O(9) bond length is 1.39 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(12) atom. The B(4)-O(10) bond length is 1.41 Å. The B(4)-O(11) bond length is 1.40 Å. The B(4)-O(12) bond length is 1.38 Å. There are twelve 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(4), one Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Fe(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(3), one Fe(1), one Fe(3), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(1), one Mn(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(4), one Mn(1), one Fe(2), and one B(3) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Fe(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Fe(1), one Fe(3), and one B(4) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(2), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(4) atom.