LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  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(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)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(2)O5 trigonal bipyramid. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(2), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one B(1) atom.
LiMn2(BO3)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Mn(1)O5 trigonal bipyramids, corners with two equivalent Mn(2)O5 trigonal bipyramids, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Li(1)-O(1) bond length is 2.03 Å. The Li(1)-O(3) bond length is 1.97 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-O(6) bond length is 1.96 Å. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form MnO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O5 trigonal bipyramid, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. The Mn(1)-O(3) bond length is 1.95 Å. The Mn(1)-O(4) bond length is 2.04 Å. The Mn(1)-O(5) bond length is 1.96 Å. There is one shorter (1.97 Å) and one longer (2.07 Å) Mn(1)-O(2) bond length. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent Li(1)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(2)O5 trigonal bipyramid. The Mn(2)-O(4) bond length is 2.28 Å. The Mn(2)-O(5) bond length is 2.17 Å. The Mn(2)-O(6) bond length is 2.07 Å. There is one shorter (2.16 Å) and one longer (2.18 Å) Mn(2)-O(1) bond length. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. The B(1)-O(1) bond length is 1.41 Å. The B(1)-O(4) bond length is 1.41 Å. The B(1)-O(6) bond length is 1.36 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. The B(2)-O(2) bond length is 1.41 Å. The B(2)-O(3) bond length is 1.36 Å. The B(2)-O(5) bond length is 1.39 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(2), and one B(1) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn(1) and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mn(2), and one B(1) atom.