Materials Data on TiAlO3 by Materials Project

Abstract

AlTiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent TiO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are three shorter (2.02 Å) and three longer (2.12 Å) Ti–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent TiO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is three shorter (1.87 Å) and three longer (2.00 Å) Al–O bond length. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti3+ and two equivalent Al3+ atoms.