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DOE OSTI2020

Materials Data on LiTaF6 by Materials Project

LiTaF6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m 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 TaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.07 Å. Ta5+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–F bond lengths are 1.92 Å. F1- is bonded in a linear geometry to one Li1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiTaF6 by Materials Project

LiTaF6 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 TaF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Li–F bond lengths are 2.06 Å. Ta5+ is bonded to six equivalent F1- atoms to form TaF6 octahedra that share corners with six equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 24°. All Ta–F bond lengths are 1.93 Å. F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗