Li2MnFe(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Mn(1) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. Fe(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. 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(4), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Fe(1), and one B(2) atom to form distorted edge-sharing OLiFe2B 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 Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. In the sixth O site, O(6) 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.
Li2MnFe(BO3)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 trigonal pyramids that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.95 Å. The Li(1)-O(3) bond length is 1.93 Å. The Li(1)-O(4) bond length is 1.96 Å. The Li(1)-O(6) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(2)-O(2) bond length is 1.97 Å. The Li(2)-O(3) bond length is 2.03 Å. The Li(2)-O(5) bond length is 1.94 Å. The Li(2)-O(6) bond length is 1.97 Å. Mn(1) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Mn(1)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(1)-O(4) bond length is 2.44 Å. The Mn(1)-O(5) bond length is 2.06 Å. The Mn(1)-O(6) bond length is 2.10 Å. There is one shorter (2.12 Å) and one longer (2.20 Å) Mn(1)-O(1) bond length. Fe(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(1)O4 trigonal pyramids,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Fe(1)-O(3) bond length is 2.09 Å. The Fe(1)-O(4) bond length is 2.01 Å. The Fe(1)-O(5) bond length is 2.42 Å. There is one shorter (2.08 Å) and one longer (2.19 Å) Fe(1)-O(2) bond length. 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(4), and one O(6) atom. The B(1)-O(1) bond length is 1.40 Å. The B(1)-O(4) bond length is 1.40 Å. The B(1)-O(6) bond length is 1.38 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(2)-O(2) bond length is 1.41 Å. The B(2)-O(3) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the second O site, O(2) is bonded to one Li(2), two equivalent Fe(1), and one B(2) atom to form distorted edge-sharing OLiFe2B 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 Fe(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Fe(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Fe(1), and one B(2) atom. In the sixth O site, O(6) 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.