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Results for “F-Li-Nb”

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DOE OSTI2020

Materials Data on Li2NbF6 by Materials Project

Li2NbF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NbF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–F bond lengths are 2.05 Å. Nb4+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with twelve equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Nb–F bond lengths are 2.02 Å. F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbF6 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 LiNbF6 by Materials Project

LiNbF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NbF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Li–F bond lengths are 2.04 Å. Nb5+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Nb–F bond lengths are 1.94 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗