Materials Data on Ce2S3 by Materials Project

Abstract

Ce2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven S2- atoms to form distorted edge-sharing CeS7 pentagonal bipyramids. There are a spread of Ce–S bond distances ranging from 2.82–2.99 Å. In the second 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 2.82–3.18 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the second S2- site, S2- is bonded to five Ce3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCe5 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.