Materials Data on Zr3Al by Materials Project

Abstract

Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Al atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent AlZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Al4 cuboctahedra, edges with six equivalent AlZr12 cuboctahedra, edges with twelve equivalent ZrZr8Al4 cuboctahedra, faces with four equivalent AlZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Al4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.02–3.20 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Zr–Al bond lengths. Al is bonded to twelve equivalent Zr atoms to form AlZr12 cuboctahedra that share corners with six equivalent AlZr12 cuboctahedra, corners with twelve equivalent ZrZr8Al4 cuboctahedra, edges with eighteen equivalent ZrZr8Al4 cuboctahedra, faces with eight equivalent AlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Al4 cuboctahedra.