Materials Data on Ce4P5SO28 by Materials Project

Abstract

Ce4P5SO28 crystallizes in the monoclinic C2 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 a spread of Ce–O bond distances ranging from 2.23–2.64 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 2.22–2.71 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ce and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two 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 P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the fifth O site, O is bonded in a water-like geometry to one Ce and one P atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ce and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eighth O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ce and one P atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ce atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ce atom.