Materials Data on Ce2S3 by Materials Project

Abstract

Ce2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.82–3.16 Å. In the second Ce3+ site, Ce3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.84–3.02 Å. In the third Ce3+ site, Ce3+ is bonded to eight S2- atoms to form a mixture of distorted face, edge, and corner-sharing CeS8 hexagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.86–3.08 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the second S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCe5 square pyramids. In the third S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted face, edge, and corner-sharing SCe5 square pyramids.