ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Zr site, Zr(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent Zr(2) atoms.
ZrO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to one O(2), two equivalent O(3), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. The Zr(1)-O(2) bond length is 2.11 Å. Both Zr(1)-O(3) bond lengths are 2.15 Å. There are two shorter (2.11 Å) and one longer (2.18 Å) Zr(1)-O(1) bond length. In the second Zr site, Zr(2) is bonded to one O(3), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. The Zr(2)-O(3) bond length is 2.10 Å. Both Zr(2)-O(2) bond lengths are 2.15 Å. There are two shorter (2.13 Å) and one longer (2.16 Å) Zr(2)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to three equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Zr(1) and two equivalent Zr(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to three equivalent Zr(2) atoms.