Materials Data on Sr2FeO3F by Materials Project

Abstract

Sr2FeO3F crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.47 Å) and eight longer (2.79 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent F1- atoms. All Sr–O bond lengths are 2.55 Å. There are one shorter (2.51 Å) and four longer (2.88 Å) Sr–F bond lengths. Fe3+ is bonded to five O2- atoms to form distorted corner-sharing FeO5 square pyramids. There is one shorter (1.93 Å) and four longer (1.99 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OSr5Fe octahedra. The corner-sharing octahedral tilt angles are 12°. F1- is bonded in a 1-coordinate geometry to five equivalent Sr2+ atoms.