Materials Data on GaFeO3 by Materials Project

Abstract

GaFeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four equivalent GaO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Fe–O bond distances ranging from 1.93–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent FeO6 octahedra, a cornercorner with one GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Fe–O bond distances ranging from 1.95–2.41 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GaO6 octahedra, corners with five FeO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Ga–O bond distances ranging from 1.91–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to one Fe3+ and three Ga3+ atoms to form distorted OGa3Fe tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with four OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra. In the third O2- site, O2- is bonded to three Fe3+ and two equivalent Ga3+ atoms to form distorted OGa2Fe3 square pyramids that share corners with two OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and edges with four OGa3Fe tetrahedra. In the fourth O2- site, O2- is bonded to two Fe3+ and two Ga3+ atoms to form distorted OGa2Fe2 tetrahedra that share a cornercorner with one OGa2Fe3 square pyramid, corners with two equivalent OGa3Fe tetrahedra, edges with two equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa3Fe tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Fe3+ and one Ga3+ atom.