Materials Data on Hf10(AlSi)3 by Materials Project

Abstract

Hf10(AlSi)3 crystallizes in the hexagonal P-62m 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 three equivalent Al and three equivalent Si atoms. All Hf–Al bond lengths are 2.84 Å. All Hf–Si bond lengths are 2.83 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to three equivalent Al and two equivalent Si atoms. There are two shorter (2.74 Å) and one longer (2.89 Å) Hf–Al bond lengths. Both Hf–Si bond lengths are 3.03 Å. In the third Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Al and three equivalent Si atoms. Both Hf–Al bond lengths are 3.04 Å. There are two shorter (2.73 Å) and one longer (2.91 Å) Hf–Si bond lengths. Al is bonded in a 9-coordinate geometry to nine Hf atoms. Si is bonded in a 9-coordinate geometry to nine Hf atoms.