Materials Data on Gd2S3 by Materials Project

Abstract

Gd2S3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.77–2.84 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.85–3.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to five Gd3+ atoms. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 square pyramids.