Zr6Fe2O crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Fe(1) and two equivalent O(1) atoms. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one O(1) atom. Fe(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and three equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(3) and four equivalent Zr(2) atoms to form edge-sharing OZr6 octahedra.
Zr6Fe2O crystallizes in the monoclinic C2/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 3-coordinate geometry to three equivalent Fe(1) atoms. There are two shorter (2.89 Å) and one longer (2.98 Å) Zr(1)-Fe(1) bond length. In the second Zr site, Zr(2) is bonded in a distorted L-shaped geometry to three equivalent Fe(1) and two equivalent O(1) atoms. There are two shorter (2.88 Å) and one longer (2.97 Å) Zr(2)-Fe(1) bond length. Both Zr(2)-O(1) bond lengths are 2.29 Å. In the third Zr site, Zr(3) is bonded in a distorted single-bond geometry to two equivalent Fe(1) and one O(1) atom. Both Zr(3)-Fe(1) bond lengths are 2.81 Å. The Zr(3)-O(1) bond length is 2.34 Å. Fe(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), and three equivalent Zr(2) atoms. O(1) is bonded to two equivalent Zr(3) and four equivalent Zr(2) atoms to form edge-sharing OZr6 octahedra.