Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and four equivalent Si(1) atoms. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and three equivalent Si(2) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), one Si(2), and three equivalent Si(1) atoms. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Zr(2), four equivalent Zr(1), three equivalent Fe(1), and one Si(1) atom. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Zr(2), four equivalent Zr(1), and two equivalent Fe(1) atoms.
Zr3Fe2Si3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 10-coordinate geometry to four equivalent Fe(1), two equivalent Si(2), and four equivalent Si(1) atoms. There are a spread of Zr(1)-Fe(1) bond distances ranging from 2.85-3.02 Å. Both Zr(1)-Si(2) bond lengths are 2.77 Å. There are two shorter (2.81 Å) and two longer (2.88 Å) Zr(1)-Si(1) bond lengths. In the second Zr site, Zr(2) is bonded in a 9-coordinate geometry to four equivalent Fe(1), two equivalent Si(1), and three equivalent Si(2) atoms. All Zr(2)-Fe(1) bond lengths are 3.04 Å. Both Zr(2)-Si(1) bond lengths are 2.72 Å. There are two shorter (2.77 Å) and one longer (3.06 Å) Zr(2)-Si(2) bond length. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Zr(2), four equivalent Zr(1), one Si(2), and three equivalent Si(1) atoms. The Fe(1)-Si(2) bond length is 2.48 Å. There are two shorter (2.27 Å) and one longer (2.31 Å) Fe(1)-Si(1) bond length. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 9-coordinate geometry to one Zr(2), four equivalent Zr(1), three equivalent Fe(1), and one Si(1) atom. The Si(1)-Si(1) bond length is 2.54 Å. In the second Si site, Si(2) is bonded in a 9-coordinate geometry to three equivalent Zr(2), four equivalent Zr(1), and two equivalent Fe(1) atoms.