Materials Data on Er2O3 by Materials Project

Abstract

Er2O3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to five O2- atoms to form corner-sharing ErO5 trigonal bipyramids. There are a spread of Er–O bond distances ranging from 2.14–2.26 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.27–2.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded to four Er3+ atoms to form a mixture of distorted edge and corner-sharing OEr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to four Er3+ atoms.