Materials Data on La4Ga3FeO12 by Materials Project

Abstract

La4FeGa3O12 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 3-coordinate geometry to nine O2- atoms. There are three shorter (2.41 Å) and six longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.02 Å) and two longer (2.03 Å) Fe–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.99 Å) and three longer (2.01 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Ga–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-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 equivalent La3+, one Fe3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms.