Al2Fe3Si3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one Al(1), one Al(2), one Si(1), two equivalent Si(2), and three equivalent Si(3) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Al(2), three equivalent Al(1), one Si(1), and two equivalent Si(3) atoms. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to two equivalent Al(2), one Si(3), two equivalent Si(2), and three equivalent Si(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Fe(1), three equivalent Fe(2), two equivalent Si(1), and two equivalent Si(3) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), three equivalent Fe(3), two equivalent Al(1), three equivalent Al(2), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Al(2), and two equivalent Si(2) atoms. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Fe(3), two equivalent Fe(2), three equivalent Fe(1), and two equivalent Al(1) atoms.
Al2Fe3Si3 is Magnesium tetraboride-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to one Al(1), one Al(2), one Si(1), two equivalent Si(2), and three equivalent Si(3) atoms. The Fe(1)-Al(1) bond length is 2.43 Å. The Fe(1)-Al(2) bond length is 2.67 Å. The Fe(1)-Si(1) bond length is 2.29 Å. There is one shorter (2.20 Å) and one longer (2.35 Å) Fe(1)-Si(2) bond length. There are two shorter (2.37 Å) and one longer (2.48 Å) Fe(1)-Si(3) bond length. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Al(2), three equivalent Al(1), one Si(1), and two equivalent Si(3) atoms. There is one shorter (2.41 Å) and one longer (2.48 Å) Fe(2)-Al(2) bond length. There are a spread of Fe(2)-Al(1) bond distances ranging from 2.37-2.41 Å. The Fe(2)-Si(1) bond length is 2.28 Å. There is one shorter (2.31 Å) and one longer (2.32 Å) Fe(2)-Si(3) bond length. In the third Fe site, Fe(3) is bonded in a 8-coordinate geometry to two equivalent Al(2), one Si(3), two equivalent Si(2), and three equivalent Si(1) atoms. There is one shorter (2.43 Å) and one longer (2.63 Å) Fe(3)-Al(2) bond length. The Fe(3)-Si(3) bond length is 2.31 Å. There is one shorter (2.24 Å) and one longer (2.48 Å) Fe(3)-Si(2) bond length. There are a spread of Fe(3)-Si(1) bond distances ranging from 2.36-2.50 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 5-coordinate geometry to one Fe(1), three equivalent Fe(2), two equivalent Si(1), and two equivalent Si(3) atoms. There is one shorter (2.95 Å) and one longer (2.99 Å) Al(1)-Si(1) bond length. There is one shorter (2.45 Å) and one longer (2.66 Å) Al(1)-Si(3) bond length. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Si(2), and three equivalent Si(1) atoms. The Al(2)-Si(2) bond length is 2.63 Å. There are a spread of Al(2)-Si(1) bond distances ranging from 2.77-3.02 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded in a 11-coordinate geometry to one Fe(1), one Fe(2), three equivalent Fe(3), two equivalent Al(1), three equivalent Al(2), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.45 Å. In the second Si site, Si(2) is bonded in a 7-coordinate geometry to two equivalent Fe(1), two equivalent Fe(3), one Al(2), and two equivalent Si(2) atoms. Both Si(2)-Si(2) bond lengths are 2.35 Å. In the third Si site, Si(3) is bonded in a 8-coordinate geometry to one Fe(3), two equivalent Fe(2), three equivalent Fe(1), and two equivalent Al(1) atoms.