Materials Data on Y2S3 by Materials Project

Abstract

Y2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing YS7 pentagonal bipyramids. There are a spread of Y–S bond distances ranging from 2.76–2.82 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Y–S bond distances ranging from 2.83–3.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to five Y3+ atoms.