Li2Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(11), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)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(12), one O(7), and one O(8) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(11), 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(6) 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(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(3), and one B(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Mn(3) and one B(3) 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 in a distorted see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one B(1) atom.
Li2Mn3(BO3)4 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(11), one O(7), and one O(9) atom. The Li(1)-O(11) bond length is 1.92 Å. The Li(1)-O(7) bond length is 1.90 Å. The Li(1)-O(9) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(3) bond length is 2.10 Å. The Li(2)-O(4) bond length is 1.97 Å. The Li(2)-O(8) bond length is 2.29 Å. The Li(2)-O(9) bond length is 2.18 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(12), one O(4), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 1.85 Å. The Mn(1)-O(12) bond length is 2.07 Å. The Mn(1)-O(4) bond length is 1.92 Å. The Mn(1)-O(7) bond length is 1.91 Å. The Mn(1)-O(8) bond length is 2.05 Å. The Mn(1)-O(9) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(10), one O(12), one O(3), one O(5), and one O(8) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. The Mn(2)-O(10) bond length is 1.99 Å. The Mn(2)-O(12) bond length is 2.13 Å. The Mn(2)-O(3) bond length is 1.94 Å. The Mn(2)-O(5) bond length is 1.91 Å. The Mn(2)-O(8) bond length is 2.08 Å. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(6) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Mn(3)-O(10) bond length is 2.10 Å. The Mn(3)-O(11) bond length is 1.97 Å. The Mn(3)-O(2) bond length is 1.95 Å. The Mn(3)-O(3) bond length is 2.31 Å. The Mn(3)-O(5) bond length is 2.14 Å. The Mn(3)-O(6) bond length is 1.92 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(8) atom. The B(1)-O(12) bond length is 1.35 Å. The B(1)-O(7) bond length is 1.38 Å. The B(1)-O(8) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. The B(2)-O(10) bond length is 1.42 Å. The B(2)-O(11) bond length is 1.36 Å. The B(2)-O(9) bond length is 1.39 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(6) atom. The B(3)-O(2) bond length is 1.35 Å. The B(3)-O(3) bond length is 1.43 Å. The B(3)-O(6) bond length is 1.37 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(5) atom. The B(4)-O(1) bond length is 1.36 Å. The B(4)-O(4) bond length is 1.37 Å. The B(4)-O(5) bond length is 1.40 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one B(4) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(3), and one B(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Mn(2), one Mn(3), and one B(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Mn(1), and one B(4) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a water-like geometry to one Mn(3) and one B(3) 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 in a distorted see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(2) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Li(1), one Mn(3), and one B(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one B(1) atom.