Materials Data on InGaCuO4 by Materials Project

Abstract

CuInGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three equivalent InO6 octahedra, corners with six equivalent CuO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Cu–O bond distances ranging from 1.98–2.14 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent CuO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent InO6 octahedra. There are three shorter (2.21 Å) and three longer (2.28 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 CuO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ga–O bond distances ranging from 1.92–1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Ga3+ atoms to form OGa3Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGa3Cu trigonal pyramids, and edges with three equivalent OGaCu3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cu2+ and one Ga3+ atom to form OGaCu3 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six equivalent OGaCu3 trigonal pyramids, and edges with three equivalent OGa3Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Cu2+ and three equivalent In3+ atoms to form OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OGa3Cu trigonal pyramids, and edges with three equivalent OIn3Cu tetrahedra.