Materials Data on Fe3Co(BiO3)4 by Materials Project

Abstract

Fe3Co(BiO3)4 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Fe–O bond distances ranging from 1.93–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Fe–O bond distances ranging from 1.94–2.38 Å. Co3+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–25°. There are a spread of Co–O bond distances ranging from 1.87–2.42 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.93 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.92 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.60 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Fe3+, one Co3+, and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Co3+, and two Bi3+ atoms.