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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiAlO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAlO3 by Materials Project

AlTiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to five O2- atoms to form TiO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.10 Å) Ti–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent TiO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two 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 to one Ti3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OTiAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAlO3 by Materials Project

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.

36 MATERIALS SCIENCE↗