Li4Mn3Fe(BO3)4 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(1), one O(10), one O(11), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(3)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(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two 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. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(3), one O(5), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)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(1), one O(11), and one O(7) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. There are twelve inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to one Li(4), one Mn(1), one Fe(1), and one B(4) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(1), and one B(2) 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(2), one Mn(3), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(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 Mn(2), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Mn(1), one Fe(1), and one B(3) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Fe(1), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(2), and one B(4) atom.
Li4Mn3Fe(BO3)4 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(1), one O(10), one O(11), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Mn(3)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 1.95 Å. The Li(1)-O(10) bond length is 1.94 Å. The Li(1)-O(11) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.05 Å. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(2)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(1) bond length is 2.05 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(5) bond length is 1.97 Å. The Li(2)-O(6) bond length is 1.97 Å. In the third Li site, Li(3) is bonded to one O(12), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(3)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(3)-O(12) bond length is 2.05 Å. The Li(3)-O(7) bond length is 1.96 Å. The Li(3)-O(8) bond length is 1.97 Å. The Li(3)-O(9) bond length is 1.95 Å. In the fourth Li site, Li(4) is bonded to one O(12), one O(2), one O(3), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(2)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Li(4)-O(12) bond length is 1.94 Å. The Li(4)-O(2) bond length is 1.96 Å. The Li(4)-O(3) bond length is 1.96 Å. The Li(4)-O(9) bond length is 2.04 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(6), one O(7), and one O(8) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two 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 Mn(1)-O(1) bond length is 2.11 Å. The Mn(1)-O(2) bond length is 2.21 Å. The Mn(1)-O(6) bond length is 2.44 Å. The Mn(1)-O(7) bond length is 2.09 Å. The Mn(1)-O(8) bond length is 2.13 Å. In the second Mn site, Mn(2) is bonded to one O(11), one O(12), one O(5), one O(6), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(2)-O(11) bond length is 2.21 Å. The Mn(2)-O(12) bond length is 2.10 Å. The Mn(2)-O(5) bond length is 2.13 Å. The Mn(2)-O(6) bond length is 2.09 Å. The Mn(2)-O(7) bond length is 2.42 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(3), one O(5), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. The Mn(3)-O(10) bond length is 2.08 Å. The Mn(3)-O(11) bond length is 2.13 Å. The Mn(3)-O(3) bond length is 2.45 Å. The Mn(3)-O(5) bond length is 2.20 Å. The Mn(3)-O(9) bond length is 2.11 Å. Fe(1) is bonded to one O(10), one O(2), one O(3), one O(4), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Fe(1)-O(10) bond length is 2.42 Å. The Fe(1)-O(2) bond length is 2.09 Å. The Fe(1)-O(3) bond length is 2.01 Å. The Fe(1)-O(4) bond length is 2.10 Å. The Fe(1)-O(8) bond length is 2.19 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(7) atom. The B(1)-O(1) bond length is 1.38 Å. The B(1)-O(11) bond length is 1.40 Å. The B(1)-O(7) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. The B(2)-O(3) bond length is 1.40 Å. The B(2)-O(4) bond length is 1.38 Å. The B(2)-O(5) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. The B(3)-O(10) bond length is 1.39 Å. The B(3)-O(8) bond length is 1.40 Å. The B(3)-O(9) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. The B(4)-O(12) bond length is 1.38 Å. The B(4)-O(2) bond length is 1.41 Å. The B(4)-O(6) bond length is 1.39 Å. There are twelve inequivalent O sites. In the first O site, O(1) 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 second O site, O(2) is bonded to one Li(4), one Mn(1), one Fe(1), and one B(4) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(1), and one B(2) 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(2), one Mn(3), and one B(2) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(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 Mn(2), and one B(1) atom. In the eighth O site, O(8) is bonded to one Li(3), one Mn(1), one Fe(1), and one B(3) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the ninth O site, O(9) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Mn(3), one Fe(1), and one B(3) atom. In the eleventh O site, O(11) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(4), one Mn(2), and one B(4) atom.