Materials Data on Pr2S3O20 by Materials Project

Abstract

Pr2S3O20 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Pr2S3O20 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.68 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.30–3.11 Å. There are three 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 1.43–1.86 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. 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 1.47–1.51 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr 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 Pr and one S atom. In the eighth O site, O is bonded in a linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.