Materials Data on BaYbFe4O7 by Materials Project

Abstract

BaYbFe4O7 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.80 Å) and four longer (3.22 Å) Ba–O bond lengths. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with twelve equivalent FeO4 tetrahedra. There are two shorter (2.30 Å) and four longer (2.32 Å) Yb–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent YbO6 octahedra and corners with six equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.93–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+, one Yb2+, and two equivalent Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a tetrahedral geometry to four equivalent Fe+2.50+ atoms.