Materials Data on ZrIn2O5 by Materials Project

Abstract

ZrO2In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with eight InO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–69°. There are a spread of Zr–O bond distances ranging from 1.97–2.32 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with six InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with four InO6 octahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of In–O bond distances ranging from 2.21–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zr4+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to one Zr4+ and three equivalent In3+ atoms to form a mixture of edge and corner-sharing OZrIn3 tetrahedra. In the third O2- site, O2- is bonded to one Zr4+ and three In3+ atoms to form distorted OZrIn3 tetrahedra that share corners with eight OZrIn3 tetrahedra and edges with two equivalent OIn4 tetrahedra. In the fourth O2- site, O2- is bonded to four In3+ atoms to form OIn4 tetrahedra that share corners with ten OIn4 tetrahedra and edges with three OZrIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.