Materials Data on PrS2NO8 by Materials Project

Abstract

(Pr(SO4)2)2N2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two ammonia molecules and one Pr(SO4)2 framework. In the Pr(SO4)2 framework, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.48 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S6+ atom.