Materials Data on Er2S3 by Materials Project

Abstract

Er2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.70–3.13 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.72–2.96 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.74–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Er3+ atoms. In the second S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted face, edge, and corner-sharing SEr5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Er3+ atoms to form a mixture of distorted face, edge, and corner-sharing SEr5 square pyramids.