Materials Data on Fe2Si by Materials Project

Abstract

Fe2Si crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to three equivalent Fe2+ and five equivalent Si4- atoms. All Fe–Fe bond lengths are 2.43 Å. There are a spread of Fe–Si bond distances ranging from 2.37–2.43 Å. In the second Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to eight Fe2+ and six equivalent Si4- atoms. Both Fe–Fe bond lengths are 2.42 Å. All Fe–Si bond lengths are 2.74 Å. In the third Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to two equivalent Fe2+ and six equivalent Si4- atoms. All Fe–Si bond lengths are 2.43 Å. Si4- is bonded in a distorted body-centered cubic geometry to eleven Fe2+ atoms.