Materials Data on GaPPd5 by Materials Project

Abstract

Pd5GaP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Ga, and two equivalent P atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.86 Å. Both Pd–Ga bond lengths are 2.81 Å. Both Pd–P bond lengths are 2.43 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form distorted PdGa4Pd8 cuboctahedra that share corners with four equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. All Pd–Ga bond lengths are 2.78 Å. Ga is bonded to twelve Pd atoms to form GaPd12 cuboctahedra that share corners with four equivalent GaPd12 cuboctahedra, faces with four equivalent PdGa4Pd8 cuboctahedra, and faces with four equivalent GaPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.