Materials Data on ZnFeO2F5 by Materials Project

Abstract

FeZnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.96 Å) and two longer (2.02 Å) Fe–F bond length. Zn is bonded to two equivalent O and four equivalent F atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Zn–O bond lengths are 2.43 Å. All Zn–F bond lengths are 1.98 Å. O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.