Materials Data on Sr2La2FeCoO8 by Materials Project

Abstract

Sr2La2FeCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.78 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.95–2.29 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.93–2.31 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, two La3+, one Fe3+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 3–55°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Co3+ atom to form distorted OSr2La3Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr3La2Fe octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Fe3+ atom to form distorted OSr3La2Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Fe3+ atom to form distorted OSr2La3Fe octahedra that share corners with seventeen OSr3La2Fe octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Co3+ atom to form distorted OSr3La2Co octahedra that share corners with seventeen OSr2La3Co octahedra, edges with eight OSr2La3Co octahedra, and faces with four equivalent OSr2La2FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–54°.