Materials Data on Zr3Zn by Materials Project

Abstract

Zr3Zn is beta Cu3Ti-like structured and 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 Zn atoms to form ZrZr8Zn4 cuboctahedra that share corners with twelve equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra. There are four shorter (3.04 Å) and four longer (3.12 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to eight equivalent Zr and four equivalent Zn atoms to form distorted ZrZr8Zn4 cuboctahedra that share corners with four equivalent ZrZr8Zn4 cuboctahedra, corners with eight equivalent ZnZr12 cuboctahedra, edges with twenty-four ZrZr8Zn4 cuboctahedra, faces with six equivalent ZnZr12 cuboctahedra, and faces with twelve ZrZr8Zn4 cuboctahedra. All Zr–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Zr atoms to form ZnZr12 cuboctahedra that share corners with four equivalent ZnZr12 cuboctahedra, corners with eight equivalent ZrZr8Zn4 cuboctahedra, edges with eight equivalent ZnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Zn4 cuboctahedra, faces with four equivalent ZnZr12 cuboctahedra, and faces with fourteen ZrZr8Zn4 cuboctahedra.