Materials Data on BaFe5Bi4O15 by Materials Project

Abstract

BaFe5Bi4O15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.21 Å. There are five inequivalent Fe+2.80+ sites. In the first Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the second Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Fe–O bond distances ranging from 1.96–2.22 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.57 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.65 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.60 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.55 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe+2.80+ and two Bi+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe+2.80+, and one Bi+3.50+ atom.