Materials Data on La4Ga3FeO12 by Materials Project

Abstract

La4FeGa3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.40–3.01 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 2.40–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.01 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. All Ga–O bond lengths are 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom.