Materials Data on In2O3 by Materials Project

Abstract

In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.43 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five In3+ atoms. In the second O2- site, O2- is bonded to five In3+ atoms to form distorted edge-sharing OIn5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five In3+ atoms.