Materials Data on Sr3Fe2O5 by Materials Project

Abstract

Sr3Fe2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form a mixture of distorted face, edge, and corner-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.52–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Fe2+ atom to form OSr5Fe octahedra that share corners with eleven OSr5Fe octahedra, edges with eight equivalent OSr5Fe octahedra, and faces with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with three equivalent OSr4Fe2 octahedra, and faces with four OSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OSr5Fe octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°.