La2Cu(NF)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a body-centered cubic geometry to four equivalent N(1) and four equivalent F(1) atoms. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. N(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form NLa4Cu2 octahedra that share corners with two equivalent N(1)La4Cu2 octahedra, corners with twelve equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, edges with two equivalent F(1)La4 tetrahedra, and faces with four equivalent N(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent La(1) atoms to form FLa4 tetrahedra that share corners with twelve equivalent N(1)La4Cu2 octahedra, corners with four equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, and edges with four equivalent F(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-67°.
La2Cu(NF)2 crystallizes in the tetragonal I4/mmm space group. La(1) is bonded in a body-centered cubic geometry to four equivalent N(1) and four equivalent F(1) atoms. All La(1)-N(1) bond lengths are 2.58 Å. All La(1)-F(1) bond lengths are 2.62 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent N(1) atoms. All Cu(1)-N(1) bond lengths are 2.02 Å. N(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form NLa4Cu2 octahedra that share corners with two equivalent N(1)La4Cu2 octahedra, corners with twelve equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, edges with two equivalent F(1)La4 tetrahedra, and faces with four equivalent N(1)La4Cu2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent La(1) atoms to form FLa4 tetrahedra that share corners with twelve equivalent N(1)La4Cu2 octahedra, corners with four equivalent F(1)La4 tetrahedra, edges with two equivalent N(1)La4Cu2 octahedra, and edges with four equivalent F(1)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 1-67°.