LiMnBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(3)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and corners with four equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(1)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(1)LiMn2B tetrahedra.
LiMnBO3 crystallizes in the hexagonal P-6 space group. Li(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra and corners with six equivalent Mn(1)O5 trigonal bipyramids. The Li(1)-O(1) bond length is 2.01 Å. The Li(1)-O(3) bond length is 1.97 Å. Both Li(1)-O(2) bond lengths are 2.01 Å. Mn(1) is bonded to one O(2), two equivalent O(1), and two equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent Li(1)O4 tetrahedra and edges with two equivalent Mn(1)O5 trigonal bipyramids. The Mn(1)-O(2) bond length is 2.11 Å. Both Mn(1)-O(1) bond lengths are 2.19 Å. Both Mn(1)-O(3) bond lengths are 2.20 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. All B(1)-O(1) bond lengths are 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. All B(2)-O(2) bond lengths are 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to three equivalent O(3) atoms. All B(3)-O(3) bond lengths are 1.39 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one B(1) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(3)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and  an edgeedge with one O(3)LiMn2B tetrahedra. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(1)LiMn2B tetrahedra, and corners with four equivalent O(3)LiMn2B tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Mn(1), and one B(3) atom to form distorted OLiMn2B tetrahedra that share corners with three equivalent O(1)LiMn2B tetrahedra, corners with four equivalent O(2)Li2MnB tetrahedra, corners with four equivalent O(3)LiMn2B tetrahedra, and  an edgeedge with one O(1)LiMn2B tetrahedra.