Li2MnFe(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are two 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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. 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 Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom.
Li2MnFe(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.94 Å. The Li(1)-O(2) bond length is 1.96 Å. The Li(1)-O(3) bond length is 1.95 Å. The Li(1)-O(4) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 1.95 Å. The Li(2)-O(5) bond length is 1.96 Å. The Li(2)-O(6) bond length is 1.96 Å. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 2.08 Å. The Mn(1)-O(2) bond length is 2.12 Å. The Mn(1)-O(3) bond length is 2.10 Å. The Mn(1)-O(5) bond length is 2.19 Å. The Mn(1)-O(6) bond length is 2.48 Å. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Fe(1)-O(1) bond length is 2.40 Å. The Fe(1)-O(2) bond length is 2.20 Å. The Fe(1)-O(4) bond length is 2.09 Å. The Fe(1)-O(5) bond length is 2.09 Å. The Fe(1)-O(6) bond length is 2.00 Å. There are two 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 1.39 Å. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.38 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 1.38 Å. The B(2)-O(5) bond length is 1.41 Å. The B(2)-O(6) bond length is 1.40 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. 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 Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Mn(1), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom.