Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(1), one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. H(1) is bonded in a single-bond geometry to one O(5) atom. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(2) and two equivalent V(1) atoms. In the second O site, O(4) is bonded in a single-bond geometry to one Cs(1), one Cs(2), and one V(1) atom. In the third O site, O(5) is bonded in a water-like geometry to one Cs(1), one Cs(2), and two equivalent H(1) atoms. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and two equivalent V(1) atoms. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom.
Cs2V2H2O7 crystallizes in the orthorhombic Pbcm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms. The Cs(1)-O(1) bond length is 3.07 Å. The Cs(1)-O(5) bond length is 3.17 Å. Both Cs(1)-O(2) bond lengths are 3.22 Å. Both Cs(1)-O(4) bond lengths are 3.23 Å. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(1), one O(5), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. The Cs(2)-O(1) bond length is 3.50 Å. The Cs(2)-O(5) bond length is 3.26 Å. Both Cs(2)-O(3) bond lengths are 3.28 Å. Both Cs(2)-O(4) bond lengths are 3.41 Å. There are two shorter (3.23 Å) and two longer (3.49 Å) Cs(2)-O(2) bond lengths. V(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing VO4 tetrahedra. The V(1)-O(1) bond length is 1.84 Å. The V(1)-O(2) bond length is 1.67 Å. The V(1)-O(3) bond length is 1.83 Å. The V(1)-O(4) bond length is 1.68 Å. H(1) is bonded in a single-bond geometry to one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(2) and two equivalent V(1) atoms. In the second O site, O(4) is bonded in a single-bond geometry to one Cs(1), one Cs(2), and one V(1) atom. In the third O site, O(5) is bonded in a water-like geometry to one Cs(1), one Cs(2), and two equivalent H(1) atoms. In the fourth O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and two equivalent V(1) atoms. In the fifth O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one V(1) atom.