Nd2CuO4 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(1)Nd4Cu2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-71°.
Nd2CuO4 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two shorter (2.63 Å) and two longer (2.74 Å) Nd(1)-O(1) bond lengths. All Nd(1)-O(2) bond lengths are 2.33 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(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 four equivalent Nd(1) and two equivalent Cu(1) atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent O(1)Nd4Cu2 octahedra, corners with twelve equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, edges with two equivalent O(2)Nd4 tetrahedra, and faces with four equivalent O(1)Nd4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(1)Nd4Cu2 octahedra, corners with four equivalent O(2)Nd4 tetrahedra, edges with two equivalent O(1)Nd4Cu2 octahedra, and edges with four equivalent O(2)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 10-71°.