Materials Data on AlGaO3 by Materials Project

Abstract

GaAlO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent GaO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–73°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Ga–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.82–2.40 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form distorted AlO6 octahedra that share corners with two equivalent GaO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 14–51°. There are a spread of Al–O bond distances ranging from 1.86–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Al3+ atom. In the second O2- site, O2- is bonded to two Ga3+ and two Al3+ atoms to form distorted OAl2Ga2 tetrahedra that share a cornercorner with one OAl3Ga2 square pyramid, corners with two equivalent OAlGa3 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and an edgeedge with one OAlGa3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ga3+ and three Al3+ atoms to form distorted OAl3Ga2 square pyramids that share corners with two OAl2Ga2 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and edges with four OAl2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to three Ga3+ and one Al3+ atom to form OAlGa3 tetrahedra that share a cornercorner with one OAl3Ga2 square pyramid, corners with four OAl2Ga2 tetrahedra, edges with two equivalent OAl3Ga2 square pyramids, and an edgeedge with one OAl2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two Al3+ atoms.