Materials Data on Ce2S3O16 by Materials Project

Abstract

Ce2S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.12–2.88 Å. 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 2.00–2.72 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two equivalent Ce and one S atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ce and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Ce atoms.