Materials Data on Zr6Al16Rh7 by Materials Project

Abstract

Zr6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Al atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Al atoms to form distorted RhZr4Al8 cuboctahedra that share corners with four equivalent RhZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Rh4 tetrahedra, edges with four equivalent AlZr3Rh4 tetrahedra, and faces with eight equivalent RhZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.57 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 Rh atoms. In the second Al site, Al is bonded to three equivalent Zr and four Rh atoms to form distorted AlZr3Rh4 tetrahedra that share corners with six equivalent RhZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Rh4 tetrahedra, edges with three equivalent RhZr4Al8 cuboctahedra, edges with three equivalent AlZr3Rh4 tetrahedra, and faces with three equivalent AlZr3Rh4 tetrahedra.