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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

Pr2S3O16(O2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Pr2S3O16 framework. In the Pr2S3O16 framework, 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 2.36–2.56 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 2.40–2.53 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 1.48–1.50 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 1.47–1.52 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 1.48–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the third O site, O is bonded in a linear 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 linear geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the seventh O site, O is bonded in a distorted linear 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 distorted bent 150 degrees geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr 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 single-bond geometry to one Pr atom.

36 MATERIALS SCIENCE↗