Li2Mn(BO3)2 crystallizes in the monoclinic P2_1/c 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(3), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 20°. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 71°. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. There are two 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(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(2) atom.
Li2Mn(BO3)2 crystallizes in the monoclinic P2_1/c 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(3), one O(4), and one O(5) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 20°. The Li(1)-O(1) bond length is 1.99 Å. The Li(1)-O(2) bond length is 2.18 Å. The Li(1)-O(3) bond length is 2.41 Å. The Li(1)-O(4) bond length is 2.10 Å. The Li(1)-O(5) bond length is 2.01 Å. In the second Li site, Li(2) is bonded to one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Mn(1)O6 octahedra,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 71°. The Li(2)-O(2) bond length is 2.06 Å. The Li(2)-O(5) bond length is 2.02 Å. The Li(2)-O(6) bond length is 2.10 Å. There is one shorter (2.00 Å) and one longer (2.22 Å) Li(2)-O(3) bond length. Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The Mn(1)-O(1) bond length is 1.90 Å. The Mn(1)-O(2) bond length is 2.01 Å. The Mn(1)-O(3) bond length is 2.07 Å. The Mn(1)-O(4) bond length is 1.90 Å. The Mn(1)-O(5) bond length is 1.95 Å. The Mn(1)-O(6) bond length is 1.88 Å. There are two 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(4) atom. The B(1)-O(2) bond length is 1.37 Å. The B(1)-O(3) bond length is 1.39 Å. The B(1)-O(4) 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(5), and one O(6) atom. The B(2)-O(1) bond length is 1.39 Å. The B(2)-O(5) bond length is 1.40 Å. The B(2)-O(6) bond length is 1.36 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Mn(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Mn(1), and one B(2) atom.