Materials Data on Y2S3 by Materials Project

Abstract

Y2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.73–3.20 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.76–3.01 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.77–3.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge, face, and corner-sharing SY5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge, face, and corner-sharing SY5 square pyramids.