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Results for “F-K-V”

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 KVF3 by Materials Project

KVF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent VF6 octahedra. All K–F bond lengths are 2.99 Å. V2+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KVF4 by Materials Project

KVF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.90 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.18 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of V–F bond distances ranging from 1.92–2.02 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the second F1- site, F1- is bonded to three K1+ and one V3+ atom to form a mixture of distorted corner and edge-sharing FK3V tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3VF6 by Materials Project

K3VF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent VF6 octahedra. All K–F bond lengths are 3.17 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent VF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–F bond lengths are 1.97 Å. F1- is bonded in a distorted linear geometry to five K1+ and one V3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5V3F14 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↗