Cu3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to three equivalent Cu(2) and three equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with twelve equivalent N(1)Cu6 octahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, and faces with two equivalent N(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 43°. N(1) is bonded to six equivalent Cu(1) atoms to form NCu6 octahedra that share corners with twelve equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent N(1)Cu6 octahedra, and faces with two equivalent Cu(2)Cu12 cuboctahedra.
Cu3N is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 3-coordinate geometry to three equivalent Cu(2) and three equivalent N(1) atoms. All Cu(1)-Cu(2) bond lengths are 2.56 Å. All Cu(1)-N(1) bond lengths are 2.04 Å. In the second Cu site, Cu(2) is bonded to six equivalent Cu(1) and six equivalent Cu(2) atoms to form CuCu12 cuboctahedra that share corners with six equivalent Cu(2)Cu12 cuboctahedra, corners with twelve equivalent N(1)Cu6 octahedra, edges with six equivalent Cu(2)Cu12 cuboctahedra, faces with six equivalent Cu(2)Cu12 cuboctahedra, and faces with two equivalent N(1)Cu6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Cu(2)-Cu(2) bond lengths are 2.75 Å. N(1) is bonded to six equivalent Cu(1) atoms to form NCu6 octahedra that share corners with twelve equivalent Cu(2)Cu12 cuboctahedra, edges with six equivalent N(1)Cu6 octahedra, and faces with two equivalent Cu(2)Cu12 cuboctahedra.