Li4Mn2Fe(BO3)4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(5) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. Fe(1) is bonded to one O(10), one O(2), one O(3), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. 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(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(4), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(1), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(3) atom. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Mn(2), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLi2MnB trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Mn(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Mn(2), and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi2MnB trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one B(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Mn(2), and one B(2) atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(1) atom.
Li4Mn2Fe(BO3)4 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(3), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(1)-O(11) bond length is 2.15 Å. The Li(1)-O(3) bond length is 2.20 Å. The Li(1)-O(7) bond length is 1.91 Å. The Li(1)-O(9) bond length is 2.01 Å. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and edges with two equivalent Mn(2)O5 trigonal bipyramids. The Li(2)-O(10) bond length is 2.11 Å. The Li(2)-O(11) bond length is 2.08 Å. The Li(2)-O(2) bond length is 2.12 Å. The Li(2)-O(5) bond length is 2.12 Å. The Li(2)-O(8) bond length is 2.15 Å. In the third Li site, Li(3) is bonded to one O(10), one O(12), one O(3), one O(4), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(3)-O(10) bond length is 2.01 Å. The Li(3)-O(12) bond length is 1.95 Å. The Li(3)-O(3) bond length is 2.26 Å. The Li(3)-O(4) bond length is 2.28 Å. The Li(3)-O(8) bond length is 2.02 Å. In the fourth Li site, Li(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(10), one O(4), and one O(5) atom. The Li(4)-O(1) bond length is 1.97 Å. The Li(4)-O(10) bond length is 2.24 Å. The Li(4)-O(4) bond length is 1.91 Å. The Li(4)-O(5) bond length is 1.99 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 1.93 Å. The Mn(1)-O(12) bond length is 1.94 Å. The Mn(1)-O(6) bond length is 1.97 Å. The Mn(1)-O(7) bond length is 1.96 Å. The Mn(1)-O(9) bond length is 2.19 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(4), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and edges with two equivalent Li(2)O5 trigonal bipyramids. The Mn(2)-O(11) bond length is 1.96 Å. The Mn(2)-O(2) bond length is 2.02 Å. The Mn(2)-O(4) bond length is 2.02 Å. The Mn(2)-O(5) bond length is 2.00 Å. The Mn(2)-O(8) bond length is 1.97 Å. Fe(1) is bonded to one O(10), one O(2), one O(3), one O(6), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 2.17 Å. The Fe(1)-O(2) bond length is 2.12 Å. The Fe(1)-O(3) bond length is 2.03 Å. The Fe(1)-O(6) bond length is 2.03 Å. The Fe(1)-O(9) bond length is 2.24 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 1.41 Å. The B(1)-O(12) bond length is 1.37 Å. The B(1)-O(7) bond length is 1.38 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 1.41 Å. The B(2)-O(8) bond length is 1.41 Å. The B(2)-O(9) bond length is 1.37 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(5) atom. The B(3)-O(2) bond length is 1.40 Å. The B(3)-O(3) bond length is 1.36 Å. The B(3)-O(5) 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(4), and one O(6) atom. The B(4)-O(1) bond length is 1.39 Å. The B(4)-O(4) bond length is 1.37 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 trigonal planar geometry to one Li(4), one Mn(1), and one B(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(1), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(3) atom. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Mn(2), and one B(4) atom to form a mixture of distorted edge and corner-sharing OLi2MnB trigonal pyramids. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(4), one Mn(2), and one B(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Fe(1), and one B(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Mn(2), and one B(2) atom to form a mixture of distorted edge and corner-sharing OLi2MnB trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Fe(1), and one B(1) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Li(2), one Mn(2), and one B(2) atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one B(1) atom.