Materials Data on ZrAl2 by Materials Project

Abstract

ZrAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve Al atoms. There are three shorter (3.26 Å) and one longer (3.27 Å) Zr–Zr bond lengths. There are nine shorter (3.11 Å) and three longer (3.14 Å) Zr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Zr and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlZr6Al6 cuboctahedra. All Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six equivalent Zr and six Al atoms to form a mixture of corner, edge, and face-sharing AlZr6Al6 cuboctahedra. There are two shorter (2.58 Å) and two longer (2.71 Å) Al–Al bond lengths.