Materials Data on TiAlFeO5 by Materials Project

Abstract

TiFeAlO5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.20 Å. Fe3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.93–2.28 Å. Al3+ is bonded to six O2- atoms to form distorted corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Al–O bond distances ranging from 1.86–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, two equivalent Fe3+, and one Al3+ atom to form distorted OTiAlFe2 trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTi2AlFe trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ti4+, one Fe3+, and one Al3+ atom to form distorted OTi2AlFe trigonal pyramids that share a cornercorner with one OTiAl2Fe tetrahedra, corners with three OTiAlFe2 trigonal pyramids, edges with two equivalent OTiAl2Fe tetrahedra, and edges with two equivalent OTiAlFe2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded to one Ti4+, one Fe3+, and two equivalent Al3+ atoms to form distorted OTiAl2Fe tetrahedra that share corners with two equivalent OTiAl2Fe tetrahedra, corners with two OTiAlFe2 trigonal pyramids, and edges with four OTiAlFe2 trigonal pyramids.