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(6), two equivalent O(2), and three equivalent O(4) atoms to form distorted LiO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(6), and two equivalent O(3) atoms. Mn(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. 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(2), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with two equivalent O(3)Li2MnB tetrahedra and corners with four equivalent O(6)Li2Mn2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one B(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Li2MnB tetrahedra and corners with two equivalent O(6)Li2Mn2 trigonal pyramids.
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(6), two equivalent O(2), and three equivalent O(4) atoms to form distorted LiO6 octahedra that share edges with two equivalent Mn(1)O6 octahedra and edges with four equivalent Li(1)O6 octahedra. The Li(1)-O(6) bond length is 2.19 Å. There is one shorter (2.08 Å) and one longer (2.43 Å) Li(1)-O(2) bond length. There are a spread of Li(1)-O(4) bond distances ranging from 1.95-2.17 Å. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(5), one O(6), and two equivalent O(3) atoms. The Li(2)-O(1) bond length is 2.05 Å. The Li(2)-O(5) bond length is 2.31 Å. The Li(2)-O(6) bond length is 1.94 Å. There is one shorter (2.01 Å) and one longer (2.04 Å) Li(2)-O(3) bond length. Mn(1) is bonded to one O(2), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with two equivalent Li(1)O6 octahedra and edges with two equivalent Mn(1)O6 octahedra. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 1.94 Å. There is one shorter (2.00 Å) and one longer (2.05 Å) Mn(1)-O(5) bond length. There is one shorter (1.89 Å) and one longer (1.91 Å) Mn(1)-O(6) 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(2), and one O(5) atom. The B(1)-O(1) bond length is 1.41 Å. The B(1)-O(2) bond length is 1.34 Å. The B(1)-O(5) bond length is 1.41 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. The B(2)-O(1) bond length is 1.44 Å. The B(2)-O(3) bond length is 1.41 Å. The B(2)-O(4) bond length is 1.32 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one B(1), and one B(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Mn(1), and one B(1) atom. In the third O site, O(3) is bonded to two equivalent Li(2), one Mn(1), and one B(2) atom to form distorted OLi2MnB tetrahedra that share corners with two equivalent O(3)Li2MnB tetrahedra and corners with four equivalent O(6)Li2Mn2 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to three equivalent Li(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Mn(1), and one B(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), and two equivalent Mn(1) atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with four equivalent O(3)Li2MnB tetrahedra and corners with two equivalent O(6)Li2Mn2 trigonal pyramids.