Nd2V2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Nd(1)O8 hexagonal bipyramids and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with six equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent V(1) atoms to form distorted ONd2V2 tetrahedra that share corners with two equivalent O(2)Nd4 tetrahedra, corners with twelve equivalent O(1)Nd2V2 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2V2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with twelve equivalent O(1)Nd2V2 tetrahedra, and edges with six equivalent O(1)Nd2V2 tetrahedra.
Nd2V2O7 crystallizes in the cubic Fd-3m space group. Nd(1) is bonded to two equivalent O(2) and six equivalent O(1) atoms to form distorted NdO8 hexagonal bipyramids that share edges with six equivalent Nd(1)O8 hexagonal bipyramids and edges with six equivalent V(1)O6 octahedra. Both Nd(1)-O(2) bond lengths are 2.24 Å. All Nd(1)-O(1) bond lengths are 2.56 Å. V(1) is bonded to six equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent V(1)O6 octahedra and edges with six equivalent Nd(1)O8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. All V(1)-O(1) bond lengths are 1.99 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent V(1) atoms to form distorted ONd2V2 tetrahedra that share corners with two equivalent O(2)Nd4 tetrahedra, corners with twelve equivalent O(1)Nd2V2 tetrahedra,  an edgeedge with one O(2)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2V2 tetrahedra. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd4 tetrahedra, corners with twelve equivalent O(1)Nd2V2 tetrahedra, and edges with six equivalent O(1)Nd2V2 tetrahedra.