Li2NbMn3O8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 41-46°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)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 range from 56-60°. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(1), and one Mn(3) atom. In the third O site, O(2) is bonded to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(7)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(7)LiMn2Nb tetrahedra,  an edgeedge with one O(3)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid. In the fourth O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(7)LiMn2Nb tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(7)LiMn2Nb tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid. In the fifth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form OLiMn3 tetrahedra that share corners with two equivalent O(2)LiMn2Nb tetrahedra, corners with two equivalent O(7)LiMn2Nb tetrahedra, corners with three equivalent O(3)LiMn3 tetrahedra, and corners with two equivalent O(6)LiMn2Nb trigonal pyramids. In the sixth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(6) is bonded to one Li(1), one Nb(1), one Mn(1), and one Mn(3) atom to form distorted OLiMn2Nb trigonal pyramids that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(7)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(7)LiMn2Nb tetrahedra, and  an edgeedge with one O(3)LiMn3 tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Nb(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(3)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid.
Li2NbMn3O8 is Hausmannite-derived structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(7) atom to form LiO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and corners with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 2.10 Å. The Li(1)-O(6) bond length is 2.01 Å. The Li(1)-O(7) bond length is 1.99 Å. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one O(4), one O(5), and one O(8) atom. The Li(2)-O(1) bond length is 2.02 Å. The Li(2)-O(4) bond length is 1.86 Å. The Li(2)-O(5) bond length is 2.00 Å. The Li(2)-O(8) bond length is 2.00 Å. Nb(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form distorted NbO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and  an edgeedge with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-60°. The Nb(1)-O(1) bond length is 1.88 Å. The Nb(1)-O(2) bond length is 2.09 Å. The Nb(1)-O(5) bond length is 2.13 Å. The Nb(1)-O(6) bond length is 1.93 Å. The Nb(1)-O(7) bond length is 2.32 Å. The Nb(1)-O(8) bond length is 1.99 Å. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(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 41-46°. The Mn(1)-O(1) bond length is 2.19 Å. The Mn(1)-O(2) bond length is 1.97 Å. The Mn(1)-O(3) bond length is 1.98 Å. The Mn(1)-O(4) bond length is 1.97 Å. The Mn(1)-O(6) bond length is 2.19 Å. The Mn(1)-O(8) bond length is 1.97 Å. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)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 range from 56-60°. The Mn(2)-O(2) bond length is 2.23 Å. The Mn(2)-O(3) bond length is 1.96 Å. The Mn(2)-O(4) bond length is 1.96 Å. The Mn(2)-O(5) bond length is 2.05 Å. The Mn(2)-O(7) bond length is 1.99 Å. The Mn(2)-O(8) bond length is 2.33 Å. In the third Mn site, Mn(3) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(7) atom to form MnO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. The Mn(3)-O(1) bond length is 2.24 Å. The Mn(3)-O(3) bond length is 1.96 Å. The Mn(3)-O(4) bond length is 1.96 Å. The Mn(3)-O(5) bond length is 2.04 Å. The Mn(3)-O(6) bond length is 2.20 Å. The Mn(3)-O(7) bond length is 1.99 Å. There are eight inequivalent O sites. In the first O site, O(8) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(1), and one Mn(2) atom. In the second O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(1), and one Mn(3) atom. In the third O site, O(2) is bonded to one Li(1), one Nb(1), one Mn(1), and one Mn(2) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(7)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(7)LiMn2Nb tetrahedra,  an edgeedge with one O(3)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid. In the fourth O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(7)LiMn2Nb tetrahedra, corners with three equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(7)LiMn2Nb tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid. In the fifth O site, O(4) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form OLiMn3 tetrahedra that share corners with two equivalent O(2)LiMn2Nb tetrahedra, corners with two equivalent O(7)LiMn2Nb tetrahedra, corners with three equivalent O(3)LiMn3 tetrahedra, and corners with two equivalent O(6)LiMn2Nb trigonal pyramids. In the sixth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(6) is bonded to one Li(1), one Nb(1), one Mn(1), and one Mn(3) atom to form distorted OLiMn2Nb trigonal pyramids that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(7)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(7)LiMn2Nb tetrahedra, and  an edgeedge with one O(3)LiMn3 tetrahedra. In the eighth O site, O(7) is bonded to one Li(1), one Nb(1), one Mn(2), and one Mn(3) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(2)LiMn2Nb tetrahedra,  a cornercorner with one O(3)LiMn3 tetrahedra, corners with two equivalent O(4)LiMn3 tetrahedra,  a cornercorner with one O(6)LiMn2Nb trigonal pyramid,  an edgeedge with one O(2)LiMn2Nb tetrahedra,  an edgeedge with one O(3)LiMn3 tetrahedra, and  an edgeedge with one O(6)LiMn2Nb trigonal pyramid.