Ca2VP3H4O13 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(2), and three equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom.
Ca2VP3H4O13 crystallizes in the monoclinic C2/c space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), two equivalent O(2), and three equivalent O(3) atoms. The Ca(1)-O(1) bond length is 2.98 Å. The Ca(1)-O(5) bond length is 2.73 Å. The Ca(1)-O(6) bond length is 2.70 Å. The Ca(1)-O(7) bond length is 2.54 Å. There is one shorter (2.28 Å) and one longer (2.37 Å) Ca(1)-O(2) bond length. There are a spread of Ca(1)-O(3) bond distances ranging from 2.36-2.82 Å. V(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. Both V(1)-O(1) bond lengths are 2.02 Å. Both V(1)-O(4) bond lengths are 2.06 Å. Both V(1)-O(5) bond lengths are 2.05 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 46°. Both P(1)-O(1) bond lengths are 1.57 Å. Both P(1)-O(2) bond lengths are 1.53 Å. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-48°. The P(2)-O(3) bond length is 1.54 Å. The P(2)-O(4) bond length is 1.54 Å. The P(2)-O(5) bond length is 1.55 Å. The P(2)-O(6) bond length is 1.60 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. The H(1)-O(6) bond length is 0.99 Å. In the second H site, H(2) is bonded in a single-bond geometry to one O(7) atom. The H(2)-O(7) bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O(7) is bonded in a distorted water-like geometry to two equivalent Ca(1) and two equivalent H(2) atoms. In the second O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one V(1), and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one P(1) atom. In the fourth O site, O(6) is bonded in a distorted bent 120 degrees geometry to one Ca(1), one P(2), and one H(1) atom. In the fifth O site, O(3) is bonded in a 4-coordinate geometry to three equivalent Ca(1) and one P(2) atom. In the sixth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one V(1) and one P(2) atom. In the seventh O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), and one P(2) atom.