Materials Data on BaDyFe4O7 by Materials Project

Abstract

BaDyFe4O7 is Hausmannite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.01 Å. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with twelve FeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.25–2.36 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent DyO6 octahedra and corners with six FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Dy3+, and two Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two Fe+2.25+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two Fe+2.25+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two Fe+2.25+ atoms. In the fifth O2- site, O2- is bonded to one Ba2+, one Dy3+, and two Fe+2.25+ atoms to form distorted corner-sharing OBaDyFe2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Dy3+, and two Fe+2.25+ atoms. In the seventh O2- site, O2- is bonded to four Fe+2.25+ atoms to form corner-sharing OFe4 tetrahedra.