NdZrO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Zr(1) atoms.
NdZrO3 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Nd(1)-O(3) bond length is 2.37 Å. Both Nd(1)-O(1) bond lengths are 2.43 Å. Both Nd(1)-O(2) bond lengths are 2.47 Å. Zr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles range from 31-35°. Both Zr(1)-O(1) bond lengths are 2.17 Å. Both Zr(1)-O(2) bond lengths are 2.17 Å. Both Zr(1)-O(3) bond lengths are 2.16 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1) and two equivalent Zr(1) atoms.