Materials Data on Hf2Al3Zn by Materials Project

Abstract

Hf2ZnAl3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to four equivalent Hf, three equivalent Zn, and nine equivalent Al atoms. There are one shorter (3.16 Å) and three longer (3.23 Å) Hf–Hf bond lengths. All Hf–Zn bond lengths are 3.10 Å. There are three shorter (3.05 Å) and six longer (3.08 Å) Hf–Al bond lengths. Zn is bonded to six equivalent Hf and six equivalent Al atoms to form ZnHf6Al6 cuboctahedra that share corners with six equivalent ZnHf6Al6 cuboctahedra, corners with twelve equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent ZnHf6Al6 cuboctahedra, and faces with eighteen equivalent AlHf6Al4Zn2 cuboctahedra. All Zn–Al bond lengths are 2.61 Å. Al is bonded to six equivalent Hf, two equivalent Zn, and four equivalent Al atoms to form AlHf6Al4Zn2 cuboctahedra that share corners with four equivalent ZnHf6Al6 cuboctahedra, corners with fourteen equivalent AlHf6Al4Zn2 cuboctahedra, edges with six equivalent AlHf6Al4Zn2 cuboctahedra, faces with six equivalent ZnHf6Al6 cuboctahedra, and faces with twelve equivalent AlHf6Al4Zn2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.