Materials Data on HfSc3Si8 by Materials Project

Abstract

Sc3HfSi8 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.95 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Hf–Si bond distances ranging from 2.72–2.98 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, four equivalent Hf, and two equivalent Si atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Sc and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms. All Si–Si bond lengths are 2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Hf, and four equivalent Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Sc and four equivalent Si atoms.