Materials Data on Hf3Al2 by Materials Project

Abstract

Hf3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.80 Å) and four longer (2.91 Å) Hf–Al bond lengths. In the second Hf site, Hf is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Hf–Al bond lengths are 3.03 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.75 Å) and four longer (2.91 Å) Hf–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Hf and two equivalent Al atoms. There are one shorter (2.60 Å) and one longer (2.89 Å) Al–Al bond lengths.