Zr(HPO4)2 crystallizes in the tetragonal I4_1cd space group. Zr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(2) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.
Zr(HPO4)2 crystallizes in the tetragonal I4_1cd space group. Zr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Both Zr(1)-O(2) bond lengths are 2.09 Å. Both Zr(1)-O(3) bond lengths are 2.10 Å. Both Zr(1)-O(4) bond lengths are 2.09 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-28°. The P(1)-O(1) bond length is 1.61 Å. The P(1)-O(2) bond length is 1.52 Å. The P(1)-O(3) bond length is 1.53 Å. The P(1)-O(4) bond length is 1.53 Å. H(1) is bonded in a single-bond geometry to one O(1) atom. The H(1)-O(1) bond length is 0.98 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one H(1) atom. In the third O site, O(2) is bonded in a linear geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom.