ZrO2 crystallizes in the tetragonal P4/n space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), two equivalent O(1), and three equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
ZrO2 crystallizes in the tetragonal P4/n space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 7-coordinate geometry to one O(3), one O(4), two equivalent O(1), and three equivalent O(2) atoms. The Zr(1)-O(3) bond length is 2.18 Å. The Zr(1)-O(4) bond length is 2.16 Å. There is one shorter (2.09 Å) and one longer (2.22 Å) Zr(1)-O(1) bond length. There are a spread of Zr(1)-O(2) bond distances ranging from 2.18-2.20 Å. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. All Zr(2)-O(1) bond lengths are 2.14 Å. All Zr(2)-O(2) bond lengths are 2.23 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded to one Zr(2) and three equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Zr(1) atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.