Li2Mn3(BO3)3 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(9), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(8) 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, 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(6), one O(8), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(1)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(1), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one 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 Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(9), and two equivalent O(5) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(1) atom to form distorted OLiMn2B trigonal pyramids that share corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(9)LiMn2B tetrahedra,  a cornercorner with one O(7)Li2MnB trigonal pyramid, and  an edgeedge with one O(7)Li2MnB trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Mn(2), one Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(7)Li2MnB trigonal pyramid, corners with two equivalent O(1)LiMn2B trigonal pyramids, and  an edgeedge with one O(9)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Mn(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Mn(2), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(4)LiMn2B tetrahedra, corners with three equivalent O(9)LiMn2B tetrahedra,  a cornercorner with one O(1)LiMn2B trigonal pyramid,  an edgeedge with one O(7)Li2MnB trigonal pyramid, and  an edgeedge with one O(1)LiMn2B trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one B(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent O(1)LiMn2B trigonal pyramids, corners with three equivalent O(7)Li2MnB trigonal pyramids, and  an edgeedge with one O(4)LiMn2B tetrahedra.
Li2Mn3(BO3)3 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(9), and two equivalent O(7) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(9) bond length is 2.01 Å. There is one shorter (1.96 Å) and one longer (2.04 Å) Li(1)-O(7) bond length. In the second Li site, Li(2) is bonded to one O(3), one O(4), one O(5), and one O(8) 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, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Li(2)-O(3) bond length is 1.97 Å. The Li(2)-O(4) bond length is 1.96 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(8) bond length is 1.93 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(6), one O(8), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Mn(1)-O(1) bond length is 2.13 Å. The Mn(1)-O(6) bond length is 1.99 Å. The Mn(1)-O(8) bond length is 1.98 Å. There is one shorter (2.00 Å) and one longer (2.03 Å) Mn(1)-O(2) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one 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 Mn(3)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. The Mn(2)-O(1) bond length is 2.29 Å. The Mn(2)-O(4) bond length is 2.11 Å. The Mn(2)-O(6) bond length is 2.11 Å. The Mn(2)-O(7) bond length is 2.11 Å. The Mn(2)-O(9) bond length is 2.24 Å. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(9), and two equivalent O(5) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Li(1)O4 trigonal pyramid,  an edgeedge with one Li(2)O4 tetrahedra,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. The Mn(3)-O(3) bond length is 2.04 Å. The Mn(3)-O(4) bond length is 2.14 Å. The Mn(3)-O(9) bond length is 2.16 Å. There is one shorter (2.08 Å) and one longer (2.34 Å) Mn(3)-O(5) bond length. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(1)-O(1) bond length is 1.39 Å. The B(1)-O(3) bond length is 1.37 Å. The B(1)-O(4) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(5), and one O(7) atom. The B(2)-O(2) bond length is 1.43 Å. The B(2)-O(5) bond length is 1.38 Å. The B(2)-O(7) bond length is 1.36 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(6), one O(8), and one O(9) atom. The B(3)-O(6) bond length is 1.40 Å. The B(3)-O(8) bond length is 1.38 Å. The B(3)-O(9) bond length is 1.39 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(1) atom to form distorted OLiMn2B trigonal pyramids that share corners with two equivalent O(4)LiMn2B tetrahedra, corners with two equivalent O(9)LiMn2B tetrahedra,  a cornercorner with one O(7)Li2MnB trigonal pyramid, and  an edgeedge with one O(7)Li2MnB trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded to one Li(2), one Mn(2), one Mn(3), and one B(1) atom to form distorted OLiMn2B tetrahedra that share  a cornercorner with one O(7)Li2MnB trigonal pyramid, corners with two equivalent O(1)LiMn2B trigonal pyramids, and  an edgeedge with one O(9)LiMn2B tetrahedra. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Mn(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(3) atom. In the seventh O site, O(7) is bonded to two equivalent Li(1), one Mn(2), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(4)LiMn2B tetrahedra, corners with three equivalent O(9)LiMn2B tetrahedra,  a cornercorner with one O(1)LiMn2B trigonal pyramid,  an edgeedge with one O(7)Li2MnB trigonal pyramid, and  an edgeedge with one O(1)LiMn2B trigonal pyramid. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one B(3) atom. In the ninth O site, O(9) is bonded to one Li(1), one Mn(2), one Mn(3), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent O(1)LiMn2B trigonal pyramids, corners with three equivalent O(7)Li2MnB trigonal pyramids, and  an edgeedge with one O(4)LiMn2B tetrahedra.