CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing VO6 octahedra. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form edge-sharing VO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms.
CaV4O8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. Ca(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.42 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form edge-sharing VO6 octahedra. Both V(1)-O(2) bond lengths are 1.99 Å. All V(1)-O(1) bond lengths are 2.00 Å. In the second V site, V(2) is bonded to six equivalent O(1) atoms to form edge-sharing VO6 octahedra. All V(2)-O(1) bond lengths are 2.05 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ca(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to three equivalent V(1) atoms.