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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(FeO3)2 by Materials Project

Pr(FeO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.47–3.07 Å. Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and two equivalent Fe atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Pr and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Pr and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeO3 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 Pr3Fe5O12 by Materials Project

Pr3Fe5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.55 Å) Pr–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent O2- atoms to form corner-sharing FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–O bond lengths are 1.91 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Fe3+ atoms.

36 MATERIALS SCIENCE↗