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 six O2- atoms to form distorted GaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.89–2.38 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent AlO6 octahedra, corners with four equivalent GaO6 octahedra, and corners with two equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra, edges with two equivalent AlO6 octahedra, and edges with three equivalent GaO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ga3+ and two equivalent Al3+ atoms. 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 OAl2Ga3 square pyramid, corners with two equivalent OAl3Ga tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and an edgeedge with one OAl3Ga tetrahedra. In the third O2- site, O2- is bonded to three Ga3+ and two equivalent Al3+ atoms to form distorted OAl2Ga3 square pyramids that share corners with two OAl2Ga2 tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and edges with four OAl2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth O2- site, O2- is bonded to one Ga3+ and three Al3+ atoms to form distorted OAl3Ga tetrahedra that share a cornercorner with one OAl2Ga3 square pyramid, corners with four OAl2Ga2 tetrahedra, edges with two equivalent OAl2Ga3 square pyramids, and an edgeedge with one OAl2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one Al3+ atom.