Materials Data on Hf6Al16Pd7 by Materials Project

Abstract

Hf6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Hf, four equivalent Pd, and eight Al atoms. All Hf–Hf bond lengths are 3.19 Å. All Hf–Pd bond lengths are 3.21 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Hf and eight Al atoms to form distorted PdHf4Al8 cuboctahedra that share corners with four equivalent PdHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pd4 tetrahedra, edges with four equivalent AlHf3Pd4 tetrahedra, and faces with eight equivalent PdHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Hf and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pd atoms to form distorted AlHf3Pd4 tetrahedra that share corners with six equivalent PdHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pd4 tetrahedra, edges with three equivalent PdHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pd4 tetrahedra, and faces with three equivalent AlHf3Pd4 tetrahedra.