Materials Data on Er(BiO2)3 by Materials Project

Abstract

Er(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.27 Å. In the second Er3+ site, Er3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.26 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Er3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OErBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Er3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OErBi3 trigonal pyramids.