Materials Data on Hf2AlSi by Materials Project

Abstract

Hf2AlSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are one shorter (2.78 Å) and two longer (2.95 Å) Hf–Al bond lengths. All Hf–Si bond lengths are 2.77 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Hf–Al bond lengths are 2.78 Å. There are one shorter (2.77 Å) and two longer (2.96 Å) Hf–Si bond lengths. Al is bonded in a 9-coordinate geometry to seven Hf and two equivalent Si atoms. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Al atoms.