Materials Data on Er2S3 by Materials Project

Abstract

Er2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing ErS7 pentagonal bipyramids. There are a spread of Er–S bond distances ranging from 2.73–2.79 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.80–3.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted edge and corner-sharing SEr5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Er3+ atoms.