Materials Data on SrFe5Bi4O15 by Materials Project

Abstract

SrFe5Bi4O15 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.24 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 1–17°. There are a spread of Fe–O bond distances ranging from 1.90–2.12 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 10–18°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the third Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 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 1–11°. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. In the fifth Fe+2.80+ site, Fe+2.80+ is bonded to six O2- atoms to form distorted corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–19°. There are a spread of Fe–O bond distances ranging from 1.90–2.16 Å. There are four inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.25 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the third Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.24 Å. In the fourth Bi+3.50+ site, Bi+3.50+ is bonded in a 9-coordinate geometry to three O2- atoms. There are two shorter (2.23 Å) and one longer (2.25 Å) Bi–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe+2.80+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Fe+2.80+, and two Bi+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Fe+2.80+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.80+ and one Bi+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Fe+2.80+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Fe+2.80+, and one Bi+3.50+ atom.