Materials Data on Zr3Al2 by Materials Project

Abstract

Zr3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.80 Å) and four longer (2.94 Å) Zr–Al bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.84 Å) and four longer (2.94 Å) Zr–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Zr and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.98 Å) Al–Al bond lengths.