Materials Data on Gd2S3 by Materials Project

Abstract

Gd2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three 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 2.78–3.01 Å. In the second Gd3+ site, Gd3+ is bonded to eight S2- atoms to form distorted edge-sharing GdS8 hexagonal bipyramids. There are a spread of Gd–S bond distances ranging from 2.80–3.08 Å. In the third 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 2.77–3.18 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 corner, edge, and face-sharing SGd5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Gd3+ atoms. In the third S2- site, S2- is bonded to five Gd3+ atoms to form a mixture of distorted corner, edge, and face-sharing SGd5 square pyramids.