Materials Data on La3Fe4AgO12 by Materials Project

Abstract

La3Fe4AgO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.80 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.79 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.64 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. Ag3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Ag3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two Fe3+, and one Ag3+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Fe3+ atoms.