Li4MnFe2(BO3)4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and corners with two equivalent Fe(2)O5 trigonal bipyramids. Mn(1) is bonded to one O(11), one O(3), one O(7), and one O(8) atom to form MnO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(5), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra, and corners with two equivalent Li(4)O4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(8), and one O(9) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), 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(3), one Mn(1), one Fe(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Fe(2), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one B(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(2), and one B(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one B(1) atom.
Li4MnFe2(BO3)4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(2), one O(4), and one O(9) atom. The Li(1)-O(10) bond length is 1.94 Å. The Li(1)-O(11) bond length is 2.01 Å. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(4) bond length is 2.55 Å. The Li(1)-O(9) bond length is 2.12 Å. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  a cornercorner with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Li(2)-O(10) bond length is 1.97 Å. The Li(2)-O(12) bond length is 2.08 Å. The Li(2)-O(3) bond length is 2.15 Å. The Li(2)-O(9) bond length is 2.07 Å. In the third Li site, Li(3) is bonded to one O(1), one O(12), one O(3), one O(5), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Li(3)-O(1) bond length is 2.07 Å. The Li(3)-O(12) bond length is 2.02 Å. The Li(3)-O(3) bond length is 2.01 Å. The Li(3)-O(5) bond length is 2.06 Å. The Li(3)-O(7) bond length is 2.45 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The Li(4)-O(1) bond length is 2.12 Å. The Li(4)-O(10) bond length is 1.99 Å. The Li(4)-O(4) bond length is 1.98 Å. The Li(4)-O(6) bond length is 2.01 Å. Mn(1) is bonded to one O(11), one O(3), one O(7), and one O(8) atom to form MnO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The Mn(1)-O(11) bond length is 2.11 Å. The Mn(1)-O(3) bond length is 2.09 Å. The Mn(1)-O(7) bond length is 2.08 Å. The Mn(1)-O(8) bond length is 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(5), one O(7), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Mn(1)O4 tetrahedra, and edges with two equivalent Li(3)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.08 Å. The Fe(1)-O(12) bond length is 1.98 Å. The Fe(1)-O(5) bond length is 1.97 Å. The Fe(1)-O(7) bond length is 2.00 Å. The Fe(1)-O(8) bond length is 1.98 Å. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(4), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(1)O4 tetrahedra, and corners with two equivalent Li(4)O4 tetrahedra. The Fe(2)-O(11) bond length is 2.21 Å. The Fe(2)-O(2) bond length is 1.89 Å. The Fe(2)-O(4) bond length is 1.93 Å. The Fe(2)-O(6) bond length is 1.91 Å. The Fe(2)-O(9) bond length is 2.08 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(7) atom. The B(1)-O(10) bond length is 1.36 Å. The B(1)-O(12) bond length is 1.40 Å. The B(1)-O(7) bond length is 1.42 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(11), one O(8), and one O(9) atom. The B(2)-O(11) bond length is 1.39 Å. The B(2)-O(8) bond length is 1.40 Å. The B(2)-O(9) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. The B(3)-O(2) bond length is 1.38 Å. The B(3)-O(3) bond length is 1.38 Å. The B(3)-O(4) bond length is 1.40 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. The B(4)-O(1) bond length is 1.40 Å. The B(4)-O(5) bond length is 1.39 Å. The B(4)-O(6) bond length is 1.41 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), one Fe(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(2), and one B(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Mn(1), and one B(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one B(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(4), 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(3), one Mn(1), one Fe(1), and one B(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one B(2) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Fe(2), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one B(1) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(2), and one B(2) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one B(1) atom.