NdZrO3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted NdO7 hexagonal pyramids that share  a cornercorner with one Nd(1)O7 hexagonal pyramid, corners with two equivalent Zr(1)O5 square pyramids, edges with five equivalent Nd(1)O7 hexagonal pyramids, and edges with four equivalent Zr(1)O5 square pyramids. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form ZrO5 square pyramids that share corners with two equivalent Nd(1)O7 hexagonal pyramids, corners with five equivalent Zr(1)O5 square pyramids, and edges with four equivalent Nd(1)O7 hexagonal pyramids. There are five 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 ONd2Zr2 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Nd2Zr2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(3)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(5)Nd4 tetrahedra, corners with four equivalent O(1)Nd2Zr2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(3)Nd2Zr2 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with two equivalent O(1)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(5)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(5)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Zr2 tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with four equivalent O(2)Nd2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd2Zr2 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra.
NdZrO3 crystallizes in the tetragonal I-4m2 space group. Nd(1) is bonded to one O(3), one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form distorted NdO7 hexagonal pyramids that share  a cornercorner with one Nd(1)O7 hexagonal pyramid, corners with two equivalent Zr(1)O5 square pyramids, edges with five equivalent Nd(1)O7 hexagonal pyramids, and edges with four equivalent Zr(1)O5 square pyramids. The Nd(1)-O(3) bond length is 2.45 Å. The Nd(1)-O(4) bond length is 2.33 Å. The Nd(1)-O(5) bond length is 2.33 Å. Both Nd(1)-O(1) bond lengths are 2.46 Å. Both Nd(1)-O(2) bond lengths are 2.67 Å. Zr(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form ZrO5 square pyramids that share corners with two equivalent Nd(1)O7 hexagonal pyramids, corners with five equivalent Zr(1)O5 square pyramids, and edges with four equivalent Nd(1)O7 hexagonal pyramids. The Zr(1)-O(3) bond length is 2.14 Å. Both Zr(1)-O(1) bond lengths are 2.13 Å. Both Zr(1)-O(2) bond lengths are 2.14 Å. There are five 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 ONd2Zr2 tetrahedra that share corners with two equivalent O(4)Nd4 tetrahedra, corners with four equivalent O(1)Nd2Zr2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(5)Nd4 tetrahedra, edges with two equivalent O(2)Nd2Zr2 tetrahedra, and edges with two equivalent O(3)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(5)Nd4 tetrahedra, corners with four equivalent O(1)Nd2Zr2 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with four equivalent O(3)Nd2Zr2 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with two equivalent O(1)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(1) and two equivalent Zr(1) atoms to form ONd2Zr2 tetrahedra that share corners with two equivalent O(5)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(4)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra. In the fourth O site, O(4) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(5)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Zr2 tetrahedra, edges with two equivalent O(3)Nd2Zr2 tetrahedra, and edges with four equivalent O(2)Nd2Zr2 tetrahedra. In the fifth O site, O(5) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(3)Nd2Zr2 tetrahedra, corners with four equivalent O(4)Nd4 tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra, and edges with four equivalent O(1)Nd2Zr2 tetrahedra.