Materials Data on Zn2In2O5 by Materials Project

Abstract

Zn2In2O5 is Aluminum carbonitride-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent ZnO4 tetrahedra, and corners with three equivalent InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are one shorter (1.98 Å) and three longer (2.10 Å) Zn–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and edges with six equivalent InO6 octahedra. There are three shorter (2.25 Å) and three longer (2.27 Å) In–O bond lengths. In the second In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra and corners with six equivalent InO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.01–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and edges with three equivalent OZnIn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra, a cornercorner with one OZnIn3 trigonal pyramid, and edges with three equivalent OZnIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form a mixture of distorted corner and edge-sharing OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with three equivalent OZnIn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted OZnIn3 trigonal pyramids that share corners with four OZnIn3 tetrahedra, corners with six equivalent OZnIn3 trigonal pyramids, and edges with three equivalent OZn3In tetrahedra.