DOE OSTI2020
Zr6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pt, and eight Al atoms. All Zr–Zr bond lengths are 3.27 Å. All Zr–Pt bond lengths are 3.21 Å. There are four shorter (2.92 Å) and four longer (3.21 Å) Zr–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Al atoms to form distorted PtZr4Al8 cuboctahedra that share corners with four equivalent PtZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pt4 tetrahedra, edges with four equivalent AlZr3Pt4 tetrahedra, and faces with eight equivalent PtZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 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 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pt atoms to form distorted AlZr3Pt4 tetrahedra that share corners with six equivalent PtZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pt4 tetrahedra, edges with three equivalent PtZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pt4 tetrahedra, and faces with three equivalent AlZr3Pt4 tetrahedra.