Materials Data on Zr2AlFe3 by Materials Project

Zr2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.01 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are six shorter (2.92 Å) and three longer (2.99 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. Both Fe–Al bond lengths are 2.52 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent AlZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.