Sm2CuO4 crystallizes in the tetragonal I4/mmm space group. Sm(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(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Sm(1) and two equivalent Cu(1) atoms to form distorted OSm4Cu2 octahedra that share corners with two equivalent O(2)Sm4Cu2 octahedra, corners with twelve equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4Cu2 octahedra, edges with two equivalent O(1)Sm4 tetrahedra, and faces with four equivalent O(2)Sm4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Sm(1) atoms to form OSm4 tetrahedra that share corners with twelve equivalent O(2)Sm4Cu2 octahedra, corners with four equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4Cu2 octahedra, and edges with four equivalent O(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°.
Sm2CuO4 crystallizes in the tetragonal I4/mmm space group. Sm(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. All Sm(1)-O(1) bond lengths are 2.29 Å. All Sm(1)-O(2) bond lengths are 2.66 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. All Cu(1)-O(2) bond lengths are 1.95 Å. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Sm(1) and two equivalent Cu(1) atoms to form distorted OSm4Cu2 octahedra that share corners with two equivalent O(2)Sm4Cu2 octahedra, corners with twelve equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4Cu2 octahedra, edges with two equivalent O(1)Sm4 tetrahedra, and faces with four equivalent O(2)Sm4Cu2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded to four equivalent Sm(1) atoms to form OSm4 tetrahedra that share corners with twelve equivalent O(2)Sm4Cu2 octahedra, corners with four equivalent O(1)Sm4 tetrahedra, edges with two equivalent O(2)Sm4Cu2 octahedra, and edges with four equivalent O(1)Sm4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-69°.