Materials Data on Zr3Rh by Materials Project

Abstract

Zr3Rh crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to eight Zr and four equivalent Rh atoms to form distorted ZrZr8Rh4 cuboctahedra that share corners with twelve equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent ZrZr8Rh4 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with ten equivalent ZrZr8Rh4 cuboctahedra. There are four shorter (2.85 Å) and four longer (3.22 Å) Zr–Zr bond lengths. All Zr–Rh bond lengths are 3.22 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to eight equivalent Zr and four equivalent Rh atoms. All Zr–Rh bond lengths are 2.85 Å. Rh is bonded to twelve Zr atoms to form RhZr12 cuboctahedra that share corners with four equivalent RhZr12 cuboctahedra, edges with eight equivalent RhZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Rh4 cuboctahedra, faces with four equivalent RhZr12 cuboctahedra, and faces with eight equivalent ZrZr8Rh4 cuboctahedra.