DOE OSTI2020
Fe3Co3Si2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three 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 one shorter (2.42 Å) and three longer (2.43 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to one Fe, seven Co, and six Si atoms. There are three shorter (2.42 Å) and four longer (2.43 Å) Fe–Co bond lengths. There are three shorter (2.81 Å) and three longer (2.82 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 8-coordinate geometry to three equivalent Fe, five Co, and six Si atoms. All Fe–Co bond lengths are 2.44 Å. There are three shorter (2.80 Å) and three longer (2.81 Å) Fe–Si bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are one shorter (2.43 Å) and three longer (2.44 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.42 Å) and one longer (2.44 Å) Co–Si bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Si atoms. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to nine Fe and five Co atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Fe and seven Co atoms.