Materials Data on Hf5ScSi4 by Materials Project

Abstract

ScHf5Si4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Sc is bonded in a square co-planar geometry to four equivalent Si atoms. All Sc–Si bond lengths are 2.78 Å. There are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are a spread of Hf–Si bond distances ranging from 2.75–2.82 Å. In the second Hf site, Hf is bonded in a square co-planar geometry to four equivalent Si atoms. All Hf–Si bond lengths are 2.78 Å. Si is bonded in a 9-coordinate geometry to one Sc, seven Hf, and one Si atom. The Si–Si bond length is 2.46 Å.