Materials Data on BaSr4(FeO2)5 by Materials Project

Abstract

BaSr4(FeO2)5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to one Ba2+, three Sr2+, and two equivalent Fe2+ atoms to form distorted OBaSr3Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.