Materials Data on AsPd5 by Materials Project

Abstract

Pd5As crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pd sites. In the first Pd site, Pd is bonded to ten Pd and two equivalent As atoms to form distorted PdAs2Pd10 cuboctahedra that share corners with seven equivalent PdAs2Pd10 cuboctahedra, edges with ten PdAsPd11 cuboctahedra, and faces with eleven PdAs2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.96 Å. There are one shorter (2.55 Å) and one longer (2.66 Å) Pd–As bond lengths. In the second Pd site, Pd is bonded in a 1-coordinate geometry to nine Pd and one As atom. There are a spread of Pd–Pd bond distances ranging from 2.85–2.94 Å. The Pd–As bond length is 2.50 Å. In the third Pd site, Pd is bonded to eleven Pd and one As atom to form distorted PdAsPd11 cuboctahedra that share corners with two equivalent PdAsPd11 cuboctahedra, edges with twelve PdAs2Pd10 cuboctahedra, and faces with twelve PdAsPd11 cuboctahedra. There are one shorter (2.75 Å) and one longer (2.87 Å) Pd–Pd bond lengths. The Pd–As bond length is 2.51 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to nine Pd and two equivalent As atoms. There are one shorter (2.89 Å) and two longer (2.99 Å) Pd–Pd bond lengths. Both Pd–As bond lengths are 2.52 Å. As is bonded in a 8-coordinate geometry to eight Pd atoms.