PdCu6N2 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form PdCu12 cuboctahedra that share corners with four equivalent Pd(1)Cu12 cuboctahedra, faces with four equivalent Pd(1)Cu12 cuboctahedra, and faces with eight equivalent N(1)Cu6 octahedra. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent Pd(1) and two equivalent N(1) atoms. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent N(1) atoms. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(1) atoms. N(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with four equivalent Pd(1)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°.
PdCu6N2 crystallizes in the tetragonal P4/mmm space group. Pd(1) is bonded to four equivalent Cu(2) and eight equivalent Cu(1) atoms to form PdCu12 cuboctahedra that share corners with four equivalent Pd(1)Cu12 cuboctahedra, faces with four equivalent Pd(1)Cu12 cuboctahedra, and faces with eight equivalent N(1)Cu6 octahedra. All Pd(1)-Cu(2) bond lengths are 2.71 Å. All Pd(1)-Cu(1) bond lengths are 2.72 Å. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a linear geometry to two equivalent Pd(1) and two equivalent N(1) atoms. Both Cu(1)-N(1) bond lengths are 1.92 Å. In the second Cu site, Cu(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent N(1) atoms. Both Cu(2)-N(1) bond lengths are 1.98 Å. In the third Cu site, Cu(3) is bonded in a linear geometry to two equivalent N(1) atoms. Both Cu(3)-N(1) bond lengths are 1.88 Å. N(1) is bonded to one Cu(2), one Cu(3), and four equivalent Cu(1) atoms to form NCu6 octahedra that share corners with six equivalent N(1)Cu6 octahedra and faces with four equivalent Pd(1)Cu12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-3°.