Materials Data on TiAlO3 by Materials Project

Abstract

AlTiO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with four equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with three equivalent AlO6 octahedra. There are three shorter (1.99 Å) and three longer (2.09 Å) Al–O bond lengths. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (1.96 Å) and three longer (2.16 Å) Al–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ti3+ atoms. In the third O2- site, O2- is bonded to one Ti3+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OTiAl3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ti3+ and three Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.