Materials Data on Ce2Fe2S5 by Materials Project

Abstract

Ce2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two 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 2.86–2.98 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 2.89–2.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.62 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form distorted FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.53–2.60 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two Ce3+ and three Fe2+ atoms. In the second S2- site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four Ce3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCe4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three Ce3+ and three Fe2+ atoms.