Materials Data on Hf(FeSi)2 by Materials Project

Abstract

Hf(FeSi)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Hf4+ is bonded in a 6-coordinate geometry to eight Si4- atoms. There are a spread of Hf–Si bond distances ranging from 2.70–3.07 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Fe–Si bond distances ranging from 2.28–2.40 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to two equivalent Fe2+ and five Si4- atoms. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Si bond distances ranging from 2.38–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Hf4+ and five Fe2+ atoms. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Hf4+, five Fe2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.51 Å.