Materials Data on Cu12PdN4 by Materials Project

Abstract

PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a square co-planar geometry to four equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.