Materials Data on PrH20S4N5O16 by Materials Project

Abstract

Pr(SO4)4(NH4)5 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twenty ammonium molecules and two Pr(SO4)4 ribbons oriented in the (0, 0, 1) direction. In each Pr(SO4)4 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.50–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom.