Materials Data on Zr2Al3Zn by Materials Project

Abstract

Zr2ZnAl3 is Hexagonal 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, three equivalent Zn, and nine equivalent Al atoms. There are one shorter (3.19 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.13 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Al bond lengths. Zn is bonded to six equivalent Zr and six equivalent Al atoms to form ZnZr6Al6 cuboctahedra that share corners with six equivalent ZnZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Zn2 cuboctahedra, edges with six equivalent ZnZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Zn2 cuboctahedra. All Zn–Al bond lengths are 2.63 Å. Al is bonded to six equivalent Zr, two equivalent Zn, and four equivalent Al atoms to form AlZr6Al4Zn2 cuboctahedra that share corners with four equivalent ZnZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Zn2 cuboctahedra, edges with six equivalent AlZr6Al4Zn2 cuboctahedra, faces with six equivalent ZnZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Zn2 cuboctahedra. All Al–Al bond lengths are 2.67 Å.