Fe23Zr6 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded in a body-centered cubic geometry to eight equivalent Fe(3) atoms. In the second Fe site, Fe(1) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. In the third Fe site, Fe(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. In the fourth Fe site, Fe(3) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms.
Fe23Zr6 crystallizes in the cubic Fm-3m space group. Zr(1) is bonded in a 12-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), and four equivalent Fe(3) atoms. All Zr(1)-Fe(1) bond lengths are 2.90 Å. All Zr(1)-Fe(2) bond lengths are 2.98 Å. All Zr(1)-Fe(3) bond lengths are 2.87 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(4) is bonded in a body-centered cubic geometry to eight equivalent Fe(3) atoms. All Fe(4)-Fe(3) bond lengths are 2.47 Å. In the second Fe site, Fe(1) is bonded in a distorted q6 geometry to three equivalent Zr(1), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. All Fe(1)-Fe(1) bond lengths are 2.55 Å. All Fe(1)-Fe(2) bond lengths are 2.40 Å. All Fe(1)-Fe(3) bond lengths are 2.56 Å. In the third Fe site, Fe(2) is bonded to four equivalent Zr(1), four equivalent Fe(1), and four equivalent Fe(3) atoms to form a mixture of face and corner-sharing FeZr4Fe8 cuboctahedra. All Fe(2)-Fe(3) bond lengths are 2.57 Å. In the fourth Fe site, Fe(3) is bonded in a 13-coordinate geometry to three equivalent Zr(1), one Fe(4), three equivalent Fe(1), three equivalent Fe(2), and three equivalent Fe(3) atoms. All Fe(3)-Fe(3) bond lengths are 2.85 Å.