Materials Data on Sr4Fe4O11 by Materials Project

Abstract

Sr4Fe4O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.89 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four equivalent Sr and two Fe atoms. In the second O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner and edge-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 11–60°. In the third O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms.