Materials Data on HfScSi2 by Materials Project

Abstract

ScHfSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sc, three equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Hf, and two equivalent Si atoms.