Materials Data on Ce3S3O16 by Materials Project

Abstract

Ce3S3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.26 Å) and four longer (2.47 Å) Ce–O bond lengths. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.49 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ce atoms.