Materials Data on Cu6PdN2 by Materials Project

Abstract

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