Materials Data on Pd2N by Materials Project

Abstract

Pd2N crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one nitrogen molecule and one Pd sheet oriented in the (0, 0, 1) direction. In the Pd sheet, there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd atoms to form PdPd6 octahedra that share corners with four equivalent PdPd6 octahedra, a cornercorner with one PdPd5 square pyramid, edges with eight equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Pd–Pd bond distances ranging from 2.57–2.66 Å. In the second Pd site, Pd is bonded to five Pd atoms to form PdPd5 square pyramids that share a cornercorner with one PdPd6 octahedra, corners with four equivalent PdPd5 square pyramids, edges with four equivalent PdPd6 octahedra, and edges with four equivalent PdPd5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Pd–Pd bond lengths are 2.66 Å.