Nd2Mo2O7 crystallizes in the tetragonal I4_1/a space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd2Mo2 tetrahedra, and edges with two equivalent O(2)Nd2Mo2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. In the third O site, O(3) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra, edges with two equivalent O(2)Nd2Mo2 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra.
Nd2Mo2O7 crystallizes in the tetragonal I4_1/a space group. Nd(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), and four equivalent O(1) atoms. Both Nd(1)-O(2) bond lengths are 2.58 Å. Both Nd(1)-O(3) bond lengths are 2.30 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Nd(1)-O(1) bond lengths. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. Both Mo(1)-O(2) bond lengths are 2.08 Å. There are two shorter (2.04 Å) and two longer (2.12 Å) Mo(1)-O(1) bond lengths. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, edges with two equivalent O(1)Nd2Mo2 tetrahedra, and edges with two equivalent O(2)Nd2Mo2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Mo(1) atoms to form distorted ONd2Mo2 tetrahedra that share corners with two equivalent O(3)Nd4 tetrahedra, corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra,  an edgeedge with one O(3)Nd4 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra. In the third O site, O(3) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with four equivalent O(2)Nd2Mo2 tetrahedra, corners with four equivalent O(3)Nd4 tetrahedra, corners with eight equivalent O(1)Nd2Mo2 tetrahedra, edges with two equivalent O(2)Nd2Mo2 tetrahedra, and edges with four equivalent O(1)Nd2Mo2 tetrahedra.