Materials Data on Gd2S3 by Materials Project

Abstract

Gd2S3 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 in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.76–3.24 Å. In the second Gd3+ site, Gd3+ is bonded to seven S2- atoms to form distorted edge-sharing GdS7 pentagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.76–2.91 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted face, edge, and corner-sharing SGd5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Gd3+ atoms.