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All sourcesNASA NTRSDOE OSTI
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 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↗