Materials Data on Zn2InGaO5 by Materials Project

Abstract

InGaO3(ZnO)2 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.03 Å) Zn–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent GaO5 trigonal bipyramids. There is three shorter (1.93 Å) and two longer (2.00 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form corner-sharing OZn3Ga tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ga3+ atoms.