Materials Data on Cu10N3 by Materials Project

Abstract

Cu10N3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to one Cu and two N atoms. The Cu–Cu bond length is 2.66 Å. There is one shorter (1.90 Å) and one longer (1.91 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to two equivalent Cu and two equivalent N atoms. Both Cu–Cu bond lengths are 2.71 Å. Both Cu–N bond lengths are 1.94 Å. In the third Cu site, Cu is bonded to twelve Cu atoms to form CuCu12 cuboctahedra that share corners with six equivalent CuCu12 cuboctahedra and faces with eight NCu6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Cu atoms to form NCu6 octahedra that share corners with six NCu6 octahedra and faces with three equivalent CuCu12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N site, N is bonded to six equivalent Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with two equivalent CuCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°.