Li2NbMn3O8 is Hausmannite-derived structured and 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(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(5)LiMn2Nb tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra, corners with two equivalent O(6)LiMn2Nb tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and  an edgeedge with one O(5)LiMn2Nb tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(6)LiMn2Nb tetrahedra, corners with two equivalent O(5)LiMn2Nb tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  a cornercorner with one O(1)LiMn3 trigonal pyramid, and  an edgeedge with one O(6)LiMn2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Nb(1), one Mn(2), and one Mn(4) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(5)LiMn2Nb tetrahedra, corners with two equivalent O(6)LiMn2Nb tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  a cornercorner with one O(1)LiMn3 trigonal pyramid, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Nb(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(6)LiMn2Nb tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra, corners with two equivalent O(5)LiMn2Nb tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(2), and one Mn(5) atom. In the eighth 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(3) atom.
Li2NbMn3O8 is Hausmannite-derived structured and 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(4), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-63°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(4) bond length is 2.05 Å. The Li(1)-O(6) bond length is 2.10 Å. The Li(1)-O(7) bond length is 2.02 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(5)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Nb(1)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 51-62°. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(3) bond length is 2.01 Å. The Li(2)-O(5) bond length is 2.06 Å. The Li(2)-O(8) bond length is 1.99 Å. Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. The Nb(1)-O(3) bond length is 1.97 Å. The Nb(1)-O(4) bond length is 2.06 Å. The Nb(1)-O(5) bond length is 2.08 Å. The Nb(1)-O(6) bond length is 2.11 Å. The Nb(1)-O(7) bond length is 2.04 Å. The Nb(1)-O(8) bond length is 1.94 Å. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(1)-O(2) bond lengths are 2.10 Å. Both Mn(1)-O(4) bond lengths are 1.94 Å. Both Mn(1)-O(8) bond lengths are 2.15 Å. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with two equivalent Mn(5)O6 octahedra. Both Mn(2)-O(1) bond lengths are 1.94 Å. Both Mn(2)-O(5) bond lengths are 2.01 Å. Both Mn(2)-O(7) bond lengths are 2.31 Å. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(6), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(3)-O(2) bond lengths are 1.96 Å. Both Mn(3)-O(6) bond lengths are 1.99 Å. Both Mn(3)-O(8) bond lengths are 2.29 Å. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The Mn(4)-O(1) bond length is 1.93 Å. The Mn(4)-O(2) bond length is 1.96 Å. The Mn(4)-O(3) bond length is 2.37 Å. The Mn(4)-O(4) bond length is 2.25 Å. The Mn(4)-O(5) bond length is 2.00 Å. The Mn(4)-O(6) bond length is 2.00 Å. In the fifth Mn site, Mn(5) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(7) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with four equivalent Li(1)O4 tetrahedra, edges with two equivalent Nb(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. Both Mn(5)-O(1) bond lengths are 2.25 Å. Both Mn(5)-O(3) bond lengths are 1.99 Å. Both Mn(5)-O(7) bond lengths are 1.97 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), one Mn(4), and one Mn(5) atom to form distorted OLiMn3 trigonal pyramids that share  a cornercorner with one O(5)LiMn2Nb tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra, corners with two equivalent O(6)LiMn2Nb tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and  an edgeedge with one O(5)LiMn2Nb tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn3 tetrahedra that share  a cornercorner with one O(6)LiMn2Nb tetrahedra, corners with two equivalent O(5)LiMn2Nb tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  a cornercorner with one O(1)LiMn3 trigonal pyramid, and  an edgeedge with one O(6)LiMn2Nb tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Nb(1), one Mn(4), and one Mn(5) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(1), and one Mn(4) atom. In the fifth O site, O(5) is bonded to one Li(2), one Nb(1), one Mn(2), and one Mn(4) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(5)LiMn2Nb tetrahedra, corners with two equivalent O(6)LiMn2Nb tetrahedra, corners with two equivalent O(2)LiMn3 tetrahedra,  a cornercorner with one O(1)LiMn3 trigonal pyramid, and  an edgeedge with one O(1)LiMn3 trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), one Nb(1), one Mn(3), and one Mn(4) atom to form distorted OLiMn2Nb tetrahedra that share  a cornercorner with one O(6)LiMn2Nb tetrahedra,  a cornercorner with one O(2)LiMn3 tetrahedra, corners with two equivalent O(5)LiMn2Nb tetrahedra, corners with two equivalent O(1)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Nb(1), one Mn(2), and one Mn(5) atom. In the eighth 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(3) atom.