Materials Data on FeSeO3F by Materials Project

Abstract

FeSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.