Nd4Zr3TiO14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO8 hexagonal bipyramids that share edges with four equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. 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 Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. Ti(1) is bonded to six equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. 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(2)Nd2Zr2 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 eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(2), one Zr(1), and one Ti(1) atom.
Nd4Zr3TiO14 crystallizes in the trigonal R-3m space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a body-centered cubic geometry to two equivalent O(1) and six equivalent O(2) atoms. Both Nd(1)-O(1) bond lengths are 2.33 Å. All Nd(1)-O(2) bond lengths are 2.59 Å. In the second Nd site, Nd(2) is bonded to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted NdO8 hexagonal bipyramids that share edges with four equivalent Nd(2)O8 hexagonal bipyramids, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Zr(1)O6 octahedra. Both Nd(2)-O(1) bond lengths are 2.31 Å. Both Nd(2)-O(2) bond lengths are 2.53 Å. All Nd(2)-O(3) bond lengths are 2.65 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 Ti(1)O6 octahedra, corners with four equivalent Zr(1)O6 octahedra, and edges with four equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles range from 47-53°. Both Zr(1)-O(3) bond lengths are 2.12 Å. All Zr(1)-O(2) bond lengths are 2.12 Å. Ti(1) is bonded to six equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent Zr(1)O6 octahedra and edges with six equivalent Nd(2)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All Ti(1)-O(3) bond lengths are 2.00 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(2)Nd2Zr2 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 eight equivalent O(2)Nd2Zr2 tetrahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and edges with two equivalent O(2)Nd2Zr2 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(2), one Zr(1), and one Ti(1) atom.