Li2V3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom.
Li2V3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Cu(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. The Li(1)-O(1) bond length is 2.01 Å. All Li(1)-O(2) bond lengths are 1.99 Å. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cu(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.02 Å. All V(1)-O(2) bond lengths are 1.95 Å. Cu(1) is bonded to six equivalent O(2) atoms to form CuO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. All Cu(1)-O(2) bond lengths are 2.11 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Cu(1) atom.