Materials Data on SrLaFeO4 by Materials Project

Abstract

LaSrFeO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.81 Å. La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.83 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.97–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, three equivalent La3+, and one Fe3+ atom to form distorted OSr2La3Fe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSr2La3Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Fe3+ atom to form distorted OSr3La2Fe octahedra that share corners with seventeen OSr2La2Fe2 octahedra, edges with eight OSr2La3Fe octahedra, and faces with four equivalent OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Fe3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2La2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°.