Materials Data on Cu6AuN2 by Materials Project

Abstract

AuCu6N2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au1- is bonded to twelve Cu+1.17+ atoms to form AuCu12 cuboctahedra that share corners with four equivalent AuCu12 cuboctahedra, faces with four equivalent AuCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Au–Cu bond lengths. There are three inequivalent Cu+1.17+ sites. In the first Cu+1.17+ site, Cu+1.17+ is bonded in a distorted linear geometry to four equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 2.05 Å. In the second Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.88 Å. In the third Cu+1.17+ site, Cu+1.17+ is bonded in a linear geometry to two equivalent Au1- and two equivalent N3- atoms. Both Cu–N bond lengths are 1.95 Å. N3- is bonded to six Cu+1.17+ atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with four equivalent AuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.