Materials Data on Tb2AlFeO6 by Materials Project

Abstract

Tb2FeAlO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.62 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+, one Fe3+, and one Al3+ atom to form distorted corner-sharing OTb2AlFe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Fe3+, and one Al3+ atom.