Li2V3MnO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLiMnV2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLiMnV2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Mn(1) atom.
Li2V3MnO8 is Spinel-derived structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(2)O6 octahedra, corners with three equivalent V(3)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-64°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.01 Å. The Li(1)-O(4) bond length is 2.04 Å. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.12 Å. Both V(1)-O(2) bond lengths are 2.02 Å. Both V(1)-O(3) bond lengths are 2.02 Å. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Both V(2)-O(1) bond lengths are 2.03 Å. Both V(2)-O(2) bond lengths are 2.03 Å. Both V(2)-O(4) bond lengths are 1.88 Å. In the third V site, V(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent Mn(1)O6 octahedra. Both V(3)-O(1) bond lengths are 1.91 Å. Both V(3)-O(3) bond lengths are 2.00 Å. Both V(3)-O(4) bond lengths are 2.01 Å. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. Both Mn(1)-O(2) bond lengths are 1.95 Å. Both Mn(1)-O(3) bond lengths are 1.98 Å. Both Mn(1)-O(4) bond lengths are 2.26 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), one V(2), and one V(3) atom. In the second O site, O(2) is bonded to one Li(1), one V(1), one V(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLiMnV2 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one V(1), one V(3), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OLiMnV2 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one V(2), one V(3), and one Mn(1) atom.