Materials Data on Hf2Al3Pd by Materials Project

Abstract

Hf2PdAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Pd, and nine equivalent Al atoms. There are one shorter (3.04 Å) and three longer (3.28 Å) Hf–Hf bond lengths. All Hf–Pd bond lengths are 3.13 Å. There are three shorter (3.05 Å) and six longer (3.07 Å) Hf–Al bond lengths. Pd is bonded to six equivalent Hf and six equivalent Al atoms to form a mixture of edge and face-sharing PdHf6Al6 cuboctahedra. All Pd–Al bond lengths are 2.61 Å. Al is bonded in a distorted water-like geometry to six equivalent Hf and two equivalent Pd atoms.