DOE OSTI2020
Mn3Fe3Si2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn 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) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. All Mn–Si bond lengths are 2.43 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to seven Fe and four Si atoms. There are four shorter (2.43 Å) and three longer (2.81 Å) Mn–Fe bond lengths. There are three shorter (2.43 Å) and one longer (2.44 Å) Mn–Si bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to five Mn and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.43 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to seven Mn and one Fe atom. The Fe–Fe bond length is 2.43 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to six Mn, four Fe, and four Si atoms. All Fe–Si bond lengths are 2.43 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Fe atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to seven Mn and one Fe atom.