Materials Data on Al2Fe2Bi2O9 by Materials Project

Abstract

Fe2Al2Bi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. Bi3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Al3+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent Fe3+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Fe3+ and one Al3+ atom.