CaV2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom.
CaV2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Ca(1)-O(1) bond lengths are 2.71 Å. Both Ca(1)-O(3) bond lengths are 2.39 Å. Both Ca(1)-O(4) bond lengths are 2.69 Å. Both Ca(1)-O(5) bond lengths are 2.42 Å. V(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. The V(1)-O(1) bond length is 2.05 Å. The V(1)-O(3) bond length is 2.08 Å. The V(1)-O(4) bond length is 2.06 Å. The V(1)-O(5) bond length is 2.07 Å. There is one shorter (1.70 Å) and one longer (2.00 Å) V(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one V(1), and one P(1) atom.