CaV4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms.
CaV4O9 crystallizes in the tetragonal P4/n space group. Ca(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. All Ca(1)-O(2) bond lengths are 2.44 Å. All Ca(1)-O(3) bond lengths are 2.52 Å. V(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and three equivalent O(3) atoms. The V(1)-O(1) bond length is 2.07 Å. The V(1)-O(2) bond length is 1.65 Å. All V(1)-O(3) bond lengths are 1.99 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal pyramidal geometry to four equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms.