Materials Data on Hf6Al16Pt7 by Materials Project

Abstract

Hf6Pt7Al16 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 Pt, and eight Al atoms. All Hf–Hf bond lengths are 3.18 Å. All Hf–Pt bond lengths are 3.22 Å. There are four shorter (2.90 Å) and four longer (3.24 Å) Hf–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Hf and eight Al atoms to form distorted PtHf4Al8 cuboctahedra that share corners with four equivalent PtHf4Al8 cuboctahedra, corners with eight equivalent AlHf3Pt4 tetrahedra, edges with four equivalent AlHf3Pt4 tetrahedra, and faces with eight equivalent PtHf4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–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 Pt atoms. In the second Al site, Al is bonded to three equivalent Hf and four Pt atoms to form distorted AlHf3Pt4 tetrahedra that share corners with six equivalent PtHf4Al8 cuboctahedra, corners with seven equivalent AlHf3Pt4 tetrahedra, edges with three equivalent PtHf4Al8 cuboctahedra, edges with three equivalent AlHf3Pt4 tetrahedra, and faces with three equivalent AlHf3Pt4 tetrahedra.