Materials Data on CaLaFeO4 by Materials Project

Abstract

CaLaFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.79 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.79 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 1.96–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent La3+, and one Fe3+ atom to form distorted OCaLa4Fe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one La3+, and one Fe3+ atom to form distorted OCa4LaFe octahedra that share corners with seventeen OCa2La2Fe2 octahedra, edges with eight OCaLa4Fe octahedra, and faces with four equivalent OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted edge, face, and corner-sharing OCa2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 7–52°.