Materials Data on GdFe2BiO6 by Materials Project

Abstract

GdFe2BiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.60 Å. Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Gd3+, two equivalent Fe3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Gd3+, two equivalent Fe3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Fe3+ atoms to form distorted corner-sharing OGd2Fe2 tetrahedra.