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Results for “B-Fe-Na-O-P”

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 Na6Fe2B4PO16 by Materials Project

Na6Fe2B4PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one P atom to form edge-sharing ONa3P trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3FeBPO7 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 NaFeBP2O11 by Materials Project

NaFeBP2O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.56 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Na atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one Fe atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FeBPO7 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↗