Materials Data on Ce2S4O17 by Materials Project

Abstract

(Ce(SO4)2)4O2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one water molecule and one Ce(SO4)2 framework. In the Ce(SO4)2 framework, there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.45 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.44 Å. There are four 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 1.47–1.49 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. 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 1.47–1.49 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. There are twelve 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 water-like geometry to one Ce and one S atom. In the third O site, O is bonded in a linear geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 150 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 water-like geometry to one Ce and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ce and one S atom. In the eleventh O site, O is bonded in a linear geometry to one Ce and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom.