Materials Data on LaFe4(BiO4)3 by Materials Project

Abstract

LaFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.78 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 30–32°. There are a spread of Fe–O bond distances ranging from 2.03–2.08 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 28–32°. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.80 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, two Fe3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe3+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to one La3+, two equivalent Fe3+, and one Bi3+ atom.