ZrFe4Si crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to twelve equivalent Fe(1) and four equivalent Si(1) atoms. Fe(1) is bonded to three equivalent Zr(1), six equivalent Fe(1), and three equivalent Si(1) atoms to form a mixture of edge, corner, and face-sharing FeZr3Fe6Si3 cuboctahedra. Si(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Fe(1) atoms.
ZrFe4Si crystallizes in the cubic F-43m space group. Zr(1) is bonded in a 16-coordinate geometry to twelve equivalent Fe(1) and four equivalent Si(1) atoms. All Zr(1)-Fe(1) bond lengths are 2.78 Å. All Zr(1)-Si(1) bond lengths are 2.90 Å. Fe(1) is bonded to three equivalent Zr(1), six equivalent Fe(1), and three equivalent Si(1) atoms to form a mixture of edge, corner, and face-sharing FeZr3Fe6Si3 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.40 Å) Fe(1)-Fe(1) bond lengths. All Fe(1)-Si(1) bond lengths are 2.78 Å. Si(1) is bonded in a 16-coordinate geometry to four equivalent Zr(1) and twelve equivalent Fe(1) atoms.