Li2Mn3O7 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(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(6)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn2 tetrahedra, and  an edgeedge with one O(7)Li2Mn2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with three equivalent O(7)Li2Mn2 tetrahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with three equivalent O(6)Li2Mn2 tetrahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid.
Li2Mn3O7 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(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 54-65°. The Li(1)-O(1) bond length is 2.02 Å. The Li(1)-O(3) bond length is 1.92 Å. The Li(1)-O(6) bond length is 1.95 Å. The Li(1)-O(7) bond length is 1.97 Å. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. The Li(2)-O(2) bond length is 2.13 Å. The Li(2)-O(4) bond length is 2.03 Å. The Li(2)-O(6) bond length is 2.06 Å. The Li(2)-O(7) bond length is 2.01 Å. There is one shorter (2.16 Å) and one longer (2.23 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(2), one O(3), one O(5), one O(7), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. The Mn(1)-O(2) bond length is 1.91 Å. The Mn(1)-O(3) bond length is 1.82 Å. The Mn(1)-O(5) bond length is 1.97 Å. The Mn(1)-O(7) bond length is 1.85 Å. There is one shorter (1.92 Å) and one longer (1.97 Å) Mn(1)-O(1) bond length. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(4) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. The Mn(2)-O(1) bond length is 1.90 Å. The Mn(2)-O(3) bond length is 1.82 Å. The Mn(2)-O(5) bond length is 1.95 Å. The Mn(2)-O(6) bond length is 1.85 Å. There is one shorter (1.91 Å) and one longer (1.99 Å) Mn(2)-O(4) bond length. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. The Mn(3)-O(4) bond length is 1.90 Å. The Mn(3)-O(5) bond length is 1.93 Å. The Mn(3)-O(6) bond length is 1.85 Å. The Mn(3)-O(7) bond length is 1.85 Å. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn(3)-O(2) bond length. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), and two equivalent Mn(3) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(3), and two equivalent Mn(2) atoms. In the fifth O site, O(5) is bonded to two equivalent Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi2Mn3 square pyramids that share corners with two equivalent O(6)Li2Mn2 tetrahedra, corners with two equivalent O(7)Li2Mn2 tetrahedra,  an edgeedge with one O(5)Li2Mn3 square pyramid,  an edgeedge with one O(6)Li2Mn2 tetrahedra, and  an edgeedge with one O(7)Li2Mn2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with three equivalent O(7)Li2Mn2 tetrahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(1), and one Mn(3) atom to form distorted OLi2Mn2 tetrahedra that share corners with two equivalent O(5)Li2Mn3 square pyramids, corners with three equivalent O(6)Li2Mn2 tetrahedra, and  an edgeedge with one O(5)Li2Mn3 square pyramid.