Nd4CeZr3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Zr(1)O6 octahedra. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Ce(1) is bonded to six equivalent O(3) atoms to form distorted CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(3)CeNd2Zr tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, edges with three equivalent O(3)CeNd2Zr tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)CeNd2Zr tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(2), one Ce(1), and one Zr(1) atom to form OCeNd2Zr tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(3)CeNd2Zr tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra.
Nd4CeZr3O14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded to two equivalent O(1) and six equivalent O(2) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Zr(1)O6 octahedra. Both Nd(1)-O(1) bond lengths are 2.32 Å. All Nd(1)-O(2) bond lengths are 2.64 Å. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Both Nd(2)-O(1) bond lengths are 2.37 Å. Both Nd(2)-O(2) bond lengths are 2.70 Å. All Nd(2)-O(3) bond lengths are 2.55 Å. Ce(1) is bonded to six equivalent O(3) atoms to form distorted CeO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ce(1)-O(3) bond lengths are 2.24 Å. Zr(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ZrO6 octahedra that share corners with two equivalent Ce(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with two equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 48-58°. Both Zr(1)-O(3) bond lengths are 2.13 Å. All Zr(1)-O(2) bond lengths are 2.12 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Nd(1) and three equivalent Nd(2) atoms to form ONd4 tetrahedra that share corners with four equivalent O(1)Nd4 tetrahedra, corners with six equivalent O(3)CeNd2Zr tetrahedra, corners with six equivalent O(2)Nd2Zr2 tetrahedra, edges with three equivalent O(3)CeNd2Zr tetrahedra, and edges with three equivalent O(2)Nd2Zr2 tetrahedra. In the second O site, O(2) is bonded to one Nd(1), one Nd(2), and two equivalent Zr(1) atoms to form distorted ONd2Zr2 tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(3)CeNd2Zr tetrahedra, corners with eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Nd(2), one Ce(1), and one Zr(1) atom to form OCeNd2Zr tetrahedra that share corners with two equivalent O(1)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Zr2 tetrahedra, corners with eight equivalent O(3)CeNd2Zr tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, edges with two equivalent O(3)CeNd2Zr tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra.