Materials Data on La2Fe2O5 by Materials Project

Abstract

La2Fe2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.88 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Fe2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Fe2+ atoms to form distorted corner-sharing OLa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Fe2+ atoms to form corner-sharing OLa2Fe2 tetrahedra.