Fe3Co3Si2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to one Fe(1), one Co(2), three equivalent Co(1), and three equivalent Co(3) atoms. In the third Fe site, Fe(3) is bonded in a 14-coordinate geometry to three equivalent Fe(1), one Co(1), one Co(3), three equivalent Co(2), three equivalent Si(1), and three equivalent Si(2) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Fe(3), three equivalent Fe(2), one Si(2), and three equivalent Si(1) atoms. In the second Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Si(1), and three equivalent Si(2) atoms. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to three equivalent Fe(1), three equivalent Fe(3), one Co(2), one Co(3), and three equivalent Co(1) atoms. In the second Si site, Si(2) is bonded in a distorted body-centered cubic geometry to one Fe(1), three equivalent Fe(3), one Co(1), three equivalent Co(2), and three equivalent Co(3) atoms.
Fe3Co3Si2 is Tungsten-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. The Fe(1)-Fe(2) bond length is 2.40 Å. All Fe(1)-Fe(3) bond lengths are 2.41 Å. The Fe(1)-Si(2) bond length is 2.40 Å. All Fe(1)-Si(1) bond lengths are 2.41 Å. In the second Fe site, Fe(2) is bonded in a distorted body-centered cubic geometry to one Fe(1), one Co(2), three equivalent Co(1), and three equivalent Co(3) atoms. The Fe(2)-Co(2) bond length is 2.41 Å. All Fe(2)-Co(1) bond lengths are 2.40 Å. All Fe(2)-Co(3) bond lengths are 2.42 Å. In the third Fe site, Fe(3) is bonded in a 14-coordinate geometry to three equivalent Fe(1), one Co(1), one Co(3), three equivalent Co(2), three equivalent Si(1), and three equivalent Si(2) atoms. The Fe(3)-Co(1) bond length is 2.43 Å. The Fe(3)-Co(3) bond length is 2.43 Å. All Fe(3)-Co(2) bond lengths are 2.43 Å. All Fe(3)-Si(1) bond lengths are 2.77 Å. All Fe(3)-Si(2) bond lengths are 2.78 Å. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Fe(3), three equivalent Fe(2), one Si(2), and three equivalent Si(1) atoms. The Co(1)-Si(2) bond length is 2.41 Å. All Co(1)-Si(1) bond lengths are 2.43 Å. In the second Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Fe(2), three equivalent Fe(3), one Si(1), and three equivalent Si(2) atoms. The Co(2)-Si(1) bond length is 2.42 Å. All Co(2)-Si(2) bond lengths are 2.40 Å. In the third Co site, Co(3) is bonded in a body-centered cubic geometry to one Fe(3), three equivalent Fe(2), one Si(1), and three equivalent Si(2) atoms. The Co(3)-Si(1) bond length is 2.43 Å. All Co(3)-Si(2) bond lengths are 2.42 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a distorted body-centered cubic geometry to three equivalent Fe(1), three equivalent Fe(3), one Co(2), one Co(3), and three equivalent Co(1) atoms. In the second Si site, Si(2) is bonded in a distorted body-centered cubic geometry to one Fe(1), three equivalent Fe(3), one Co(1), three equivalent Co(2), and three equivalent Co(3) atoms.