Li2MnFe(BO3)2 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(12), one O(5), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, 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(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)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(3), one O(4), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(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(2), one O(3), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), 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(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(2), and one B(2) atom. In the second O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(1) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(2), 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(3), one Mn(2), one Fe(2), 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(1), one Li(4), one Mn(1), and one B(4) atom. In the sixth O site, O(6) 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 seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one B(3) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Mn(2), and one B(1) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one B(4) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(3) atom to form distorted corner-sharing OLiFe2B tetrahedra.
Li2MnFe(BO3)2 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(12), one O(5), one O(7), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(12) bond length is 2.02 Å. The Li(1)-O(5) bond length is 2.03 Å. The Li(1)-O(7) bond length is 1.94 Å. The Li(1)-O(9) bond length is 2.01 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Mn(1)O5 trigonal bipyramid, corners with three equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Li(2)-O(2) bond length is 2.00 Å. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(6) bond length is 2.07 Å. The Li(2)-O(8) bond length is 1.92 Å. In the third Li site, Li(3) is bonded to one O(1), one O(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Li(3)-O(1) bond length is 2.00 Å. The Li(3)-O(4) bond length is 1.97 Å. The Li(3)-O(6) bond length is 1.99 Å. The Li(3)-O(7) bond length is 2.07 Å. In the fourth Li site, Li(4) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Mn(1)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(4)-O(10) bond length is 1.96 Å. The Li(4)-O(11) bond length is 2.00 Å. The Li(4)-O(5) bond length is 1.98 Å. The Li(4)-O(8) bond length is 2.09 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(1)-O(10) bond length is 2.12 Å. The Mn(1)-O(11) bond length is 2.10 Å. The Mn(1)-O(2) bond length is 2.26 Å. The Mn(1)-O(5) bond length is 2.09 Å. The Mn(1)-O(9) bond length is 2.32 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(2), one O(3), one O(4), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(3)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Mn(2)-O(11) bond length is 2.30 Å. The Mn(2)-O(2) bond length is 2.12 Å. The Mn(2)-O(3) bond length is 2.10 Å. The Mn(2)-O(4) bond length is 2.28 Å. The Mn(2)-O(8) bond length is 2.10 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(12), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(4)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.26 Å. The Fe(1)-O(10) bond length is 2.26 Å. The Fe(1)-O(12) bond length is 2.09 Å. The Fe(1)-O(7) bond length is 2.01 Å. The Fe(1)-O(9) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Fe(2)-O(1) bond length is 2.06 Å. The Fe(2)-O(12) bond length is 2.23 Å. The Fe(2)-O(3) bond length is 2.30 Å. The Fe(2)-O(4) bond length is 2.10 Å. The Fe(2)-O(6) 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(2), one O(3), and one O(8) atom. The B(1)-O(2) bond length is 1.40 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(8) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(4) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(9) atom. The B(3)-O(12) bond length is 1.40 Å. The B(3)-O(7) bond length is 1.39 Å. The B(3)-O(9) bond length is 1.40 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(5) atom. The B(4)-O(10) bond length is 1.40 Å. The B(4)-O(11) bond length is 1.39 Å. The B(4)-O(5) bond length is 1.39 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(3), one Fe(1), one Fe(2), and one B(2) atom. In the second O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(2), and one B(1) atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Mn(2), one Fe(2), 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(3), one Mn(2), one Fe(2), 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(1), one Li(4), one Mn(1), and one B(4) atom. In the sixth O site, O(6) 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 seventh O site, O(7) is bonded to one Li(1), one Li(3), one Fe(1), and one B(3) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighth O site, O(8) is bonded to one Li(2), one Li(4), one Mn(2), and one B(1) atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one B(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(4), one Mn(1), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Mn(1), one Mn(2), and one B(4) atom. In the twelfth O site, O(12) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(3) atom to form distorted corner-sharing OLiFe2B tetrahedra.