Materials Data on Sr2FeO3F by Materials Project
Sr2FeO3F crystallizes in the tetragonal I4mm 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 five O2- and four equivalent F1- atoms. There are one shorter (2.56 Å) and four longer (2.59 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.71 Å) and four longer (2.82 Å) Sr–O bond lengths. The Sr–F bond length is 2.42 Å. Fe3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing FeO5F octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.96 Å) and four longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.55 Å. 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 in a 6-coordinate geometry to five Sr2+ and one Fe3+ atom. F1- is bonded in a 1-coordinate geometry to five Sr2+ and one Fe3+ atom.