Materials Data on BaLaFeO4 by Materials Project

Abstract

BaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.86 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.85 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Fe–O bond distances ranging from 2.01–2.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+, four equivalent La3+, and one Fe3+ atom to form distorted OBaLa4Fe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one La3+, and one Fe3+ atom to form distorted OBa4LaFe octahedra that share corners with seventeen OBa2La2Fe2 octahedra, edges with eight OBaLa4Fe octahedra, and faces with four equivalent OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.