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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr(WO3)5 by Materials Project

Pr(WO3)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.06 Å. There are two inequivalent W+5.40+ sites. In the first W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of W–O bond distances ranging from 1.92–2.03 Å. In the second W+5.40+ site, W+5.40+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.92 Å) and four longer (1.94 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two equivalent W+5.40+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.40+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.40+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrWO5 by Materials Project

PrWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.62 Å. W6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr4+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr4+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Pr4+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr4+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(WO4)2 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 Pr2W2O9 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 Pr2(WO4)3 by Materials Project

Pr2(WO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.56 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.16 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Pr3+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2WO6 by Materials Project

Pr2WO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.57 Å. In the second Pr3+ site, Pr3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.82 Å. W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one W6+ atom. In the fourth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr4 tetrahedra and edges with four OPr3W tetrahedra. In the fifth O2- site, O2- is bonded to three Pr3+ and one W6+ atom to form a mixture of edge and corner-sharing OPr3W tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one W6+ atom.

36 MATERIALS SCIENCE↗