Materials Data on Sr3Fe2O4F3 by Materials Project

Abstract

Sr3Fe2O4F3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to eight O2- and four equivalent F1- atoms to form SrO8F4 cuboctahedra that share corners with four equivalent SrO8F4 cuboctahedra, faces with four equivalent SrO8F4 cuboctahedra, and faces with eight FeO4F2 octahedra. There are a spread of Sr–O bond distances ranging from 2.89–2.93 Å. All Sr–F bond lengths are 2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.52 Å) and four longer (2.95 Å) Sr–F bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Sr–O bond lengths. There are one shorter (2.53 Å) and four longer (2.96 Å) Sr–F bond lengths. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.09 Å) and one longer (2.33 Å) Fe–F bond lengths. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with five FeO4F2 octahedra and faces with four equivalent SrO8F4 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Fe–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Fe+2.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to five Sr2+ and one Fe+2.50+ atom.