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(2), one O(4), 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 Mn(3)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(3), one O(8), and two equivalent O(5) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(8) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and edges with two equivalent Mn(2)O5 trigonal bipyramids. 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(2), and one O(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(2), one Mn(3), 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 Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one B(2) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(2), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(8)LiMn2B tetrahedra, and  an edgeedge with one O(5)Li2MnB trigonal pyramid. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(3) atom. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent O(5)Li2MnB trigonal pyramids and  an edgeedge with one O(8)LiMn2B tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one B(3) atom.
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(2), one O(4), 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 Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 1.98 Å. The Li(1)-O(2) bond length is 2.03 Å. The Li(1)-O(4) bond length is 2.01 Å. The Li(1)-O(9) bond length is 1.91 Å. In the second Li site, Li(2) is bonded to one O(3), one O(8), and two equivalent O(5) atoms to form LiO4 trigonal pyramids that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Mn(2)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Li(2)-O(3) bond length is 2.02 Å. The Li(2)-O(8) bond length is 1.99 Å. There is one shorter (1.94 Å) and one longer (2.01 Å) Li(2)-O(5) bond length. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(8) atoms to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 2.06 Å. There is one shorter (2.09 Å) and one longer (2.34 Å) Mn(1)-O(4) bond length. There is one shorter (2.17 Å) and one longer (2.18 Å) Mn(1)-O(8) bond length. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, edges with two equivalent Mn(3)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. The Mn(2)-O(2) bond length is 2.18 Å. The Mn(2)-O(3) bond length is 2.28 Å. The Mn(2)-O(5) bond length is 2.12 Å. The Mn(2)-O(6) bond length is 2.19 Å. The Mn(2)-O(7) bond length is 2.11 Å. In the third Mn site, Mn(3) is bonded to one O(2), one O(3), one O(6), one O(7), and one O(9) atom to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and edges with two equivalent Mn(2)O5 trigonal bipyramids. The Mn(3)-O(2) bond length is 1.99 Å. The Mn(3)-O(3) bond length is 2.14 Å. The Mn(3)-O(6) bond length is 1.97 Å. The Mn(3)-O(7) bond length is 1.98 Å. The Mn(3)-O(9) bond length is 1.98 Å. 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(2), and one O(3) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(2) bond length is 1.43 Å. The B(1)-O(3) bond length is 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.37 Å. The B(2)-O(6) bond length is 1.40 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. The B(3)-O(7) bond length is 1.40 Å. The B(3)-O(8) bond length is 1.39 Å. The B(3)-O(9) bond length is 1.37 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(2), one Mn(3), 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 Mn(3), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Mn(1), and one B(2) atom. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(2), and one B(2) atom to form distorted OLi2MnB trigonal pyramids that share  a cornercorner with one O(2)LiMn2B tetrahedra, corners with two equivalent O(8)LiMn2B tetrahedra, and  an edgeedge with one O(5)Li2MnB trigonal pyramid. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Mn(2), one Mn(3), and one B(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one B(3) atom. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with two equivalent O(5)Li2MnB trigonal pyramids and  an edgeedge with one O(8)LiMn2B tetrahedra. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(3), and one B(3) atom.