Materials Data on Zr6Fe2O by Materials Project

Abstract

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