Materials Data on PrH20S4N5O16 by Materials Project

Abstract

PrNH4S4O16(NH4)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of sixteen ammonium molecules and two PrNH4S4O16 ribbons oriented in the (0, 0, 1) direction. In each PrNH4S4O16 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.83 Å. N+3.40+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.05 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ and one O2- atom. The H–O bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+3.40+ atom. There are four 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 1.48–1.51 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 1.48–1.51 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond 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 distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Pr3+ and one S2- atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.