VO4H3 crystallizes in the tetragonal I4_1md space group. V(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. In the second H site, H(2,3) is bonded in a single-bond geometry to one O(2) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(2,3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(2,3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent H(1) and one O(4) atom.
VO4H3 crystallizes in the tetragonal I4_1md space group. V(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. The V(1)-O(2) bond length is 1.99 Å. The V(1)-O(3) bond length is 1.98 Å. There are two shorter (1.99 Å) and two longer (2.00 Å) V(1)-O(1) bond lengths. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(4) atom. The H(1)-O(1) bond length is 1.01 Å. The H(1)-O(4) bond length is 1.79 Å. In the second H site, H(2,3) is bonded in a single-bond geometry to one O(2) atom. The H(2,3)-O(2) bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(2,3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent V(1) and one H(2,3) atom. The O(3)-H(2,3) bond length is 0.98 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent H(1) and one O(4) atom. The O(4)-O(4) bond length is 1.35 Å.