DOE OSTI2020
Fe11CrSi4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to eight Fe atoms. There are two shorter (2.39 Å) and six longer (2.41 Å) Cr–Fe bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.41 Å) and one longer (2.43 Å) Fe–Fe bond lengths. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to four Fe and four equivalent Si atoms. There are one shorter (2.40 Å) and three longer (2.42 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.42 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Cr, three equivalent Fe, and four Si atoms. All Fe–Fe bond lengths are 2.44 Å. There are three shorter (2.40 Å) and one longer (2.47 Å) Fe–Si bond lengths. In the fourth Fe site, Fe is bonded in a 8-coordinate geometry to three equivalent Cr, one Fe, and four equivalent Si atoms. The Fe–Fe bond length is 2.48 Å. There are one shorter (2.40 Å) and three longer (2.43 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six Si atoms. There are three shorter (2.79 Å) and three longer (2.80 Å) Fe–Si bond lengths. In the sixth Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe and six equivalent Si atoms. All Fe–Si bond lengths are 2.79 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven Fe atoms.