Materials Data on LaFeO3 by Materials Project

Abstract

LaFeO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. La3+ is bonded to six O2- atoms to form corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are four shorter (2.41 Å) and two longer (2.49 Å) La–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. In the second Fe3+ site, Fe3+ is bonded in a trigonal planar geometry to three O2- atoms. All Fe–O bond lengths are 1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent La3+ and one Fe3+ atom.