Materials Data on Er2Se3 by Materials Project

Abstract

Er2Se3 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 Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.83–3.26 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (2.86 Å) and four longer (3.10 Å) Er–Se bond lengths. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.86–3.21 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Er3+ atoms. In the third Se2- site, Se2- is bonded to five Er3+ atoms to form a mixture of distorted edge, corner, and face-sharing SeEr5 square pyramids.