Materials Data on In2O3 by Materials Project

Abstract

In2O3 is Corundum-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of In–O bond distances ranging from 2.14–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of In–O bond distances ranging from 2.18–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids. In the second O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the third O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 trigonal pyramids.