Materials Data on SrFeO2F by Materials Project

Abstract

SrFeO2F crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.69 Å. Both Sr–F bond lengths are 2.62 Å. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Fe3+ atoms.