LiV3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Zn(1) atom.
LiV3Zn2O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. All Li(1)-O(2) bond lengths are 2.11 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 Zn(1)O4 tetrahedra, edges with two equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Both V(1)-O(1) bond lengths are 2.05 Å. All V(1)-O(2) bond lengths are 1.97 Å. Zn(1) is bonded to one O(1) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Li(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-62°. The Zn(1)-O(1) bond length is 2.00 Å. All Zn(1)-O(2) bond lengths are 1.98 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to three equivalent V(1) and one Zn(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Zn(1) atom.