Cu3N crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to four equivalent Cu(3), one N(1), and one N(2) atom. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(2) atoms. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Cu(3) and four equivalent Cu(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second N site, N(2) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra are not tilted.
Cu3N crystallizes in the tetragonal P4/mmm space group. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to four equivalent Cu(3), one N(1), and one N(2) atom. All Cu(1)-Cu(3) bond lengths are 2.67 Å. The Cu(1)-N(1) bond length is 1.75 Å. The Cu(1)-N(2) bond length is 1.93 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to two equivalent N(2) atoms. Both Cu(2)-N(2) bond lengths are 1.85 Å. In the third Cu site, Cu(3) is bonded in a 5-coordinate geometry to one Cu(3) and four equivalent Cu(1) atoms. The Cu(3)-Cu(3) bond length is 2.52 Å. There are two inequivalent N sites. In the first N site, N(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second N site, N(2) is bonded to two equivalent Cu(1) and four equivalent Cu(2) atoms to form corner-sharing NCu6 octahedra. The corner-sharing octahedra are not tilted.