CaV2O8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to two equivalent Ca(1) and one O(8) atom.
CaV2O8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), one O(6), two equivalent O(7), and two equivalent O(8) atoms. The Ca(1)-O(3) bond length is 2.34 Å. The Ca(1)-O(4) bond length is 2.42 Å. The Ca(1)-O(6) bond length is 2.23 Å. There is one shorter (2.50 Å) and one longer (2.58 Å) Ca(1)-O(7) bond length. There is one shorter (2.51 Å) and one longer (2.78 Å) Ca(1)-O(8) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. The V(1)-O(2) bond length is 1.99 Å. The V(1)-O(5) bond length is 1.63 Å. The V(1)-O(6) bond length is 1.70 Å. There is one shorter (1.94 Å) and one longer (2.06 Å) V(1)-O(1) bond length. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(7), and two equivalent O(2) atoms. The V(2)-O(1) bond length is 1.86 Å. The V(2)-O(3) bond length is 2.12 Å. The V(2)-O(4) bond length is 1.66 Å. The V(2)-O(7) bond length is 1.83 Å. There is one shorter (1.95 Å) and one longer (2.04 Å) V(2)-O(2) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a water-like geometry to one Ca(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one V(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Ca(1) and one V(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to two equivalent Ca(1) and one O(8) atom. The O(8)-O(8) bond length is 1.27 Å.