Materials Data on ZnInGaO4 by Materials Project

Abstract

InGaZnO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO5 tetrahedra, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 2.01–2.53 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO5 tetrahedra, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) In–O bond lengths. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent ZnO5 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ga–O bond distances ranging from 1.94–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZnIn3 tetrahedra, a cornercorner with one OZnGa3 trigonal pyramid, and edges with three equivalent OIn3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra, corners with three equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form distorted OZnGa3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnGa3 trigonal pyramids, and edges with three equivalent OZn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with ten OZnIn3 tetrahedra and edges with three equivalent OZnGa3 trigonal pyramids.